Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003413/Gau-22165.inp" -scrdir="/home/scan-user-1/run/10003413/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22166. 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.618610.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 -1.03484 3.85282 -1.95608 H -0.50978 4.71419 -1.59934 H -0.68955 3.33927 -2.82897 C -2.13718 3.4123 -1.30234 H -2.66224 2.55094 -1.65908 C -2.63413 4.15143 -0.04603 H -3.69633 4.04842 0.03161 H -2.38072 5.18845 -0.11869 C -1.96704 3.54629 1.20313 H -0.90484 3.64929 1.12549 H -2.31233 4.05984 2.07602 C -2.33176 2.05376 1.30771 H -1.64934 1.3669 1.76315 C -3.51703 1.61027 0.8229 H -3.77044 0.57326 0.89557 H -4.19944 2.29713 0.36746 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) -0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 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) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 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 -1.034843 3.852822 -1.956076 2 1 0 -0.509781 4.714186 -1.599340 3 1 0 -0.689553 3.339268 -2.828967 4 6 0 -2.137177 3.412301 -1.302343 5 1 0 -2.662239 2.550936 -1.659079 6 6 0 -2.634134 4.151431 -0.046030 7 1 0 -3.696330 4.048423 0.031608 8 1 0 -2.380724 5.188448 -0.118695 9 6 0 -1.967042 3.546287 1.203125 10 1 0 -0.904845 3.649294 1.125487 11 1 0 -2.312329 4.059838 2.076018 12 6 0 -2.331762 2.053758 1.307708 13 1 0 -1.649345 1.366897 1.763151 14 6 0 -3.517027 1.610272 0.822904 15 1 0 -3.770436 0.573255 0.895568 16 1 0 -4.199444 2.297133 0.367460 --------------------------------------------------------------------- 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 3.327561 3.641061 4.210285 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367701 4.234690 2.514809 3.109057 10 H 3.091012 2.952076 3.972427 2.732978 3.471114 11 H 4.234691 4.145553 5.216464 3.444314 4.043534 12 C 3.946000 4.341477 4.632652 2.948875 3.026256 13 H 4.515538 4.879477 5.089106 3.717379 3.760260 14 C 4.348908 4.954299 4.931551 3.109335 2.788503 15 H 5.135260 5.831273 5.569095 3.944429 3.415485 16 H 4.222995 4.829499 4.860301 2.878330 2.556223 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 2.461623 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 -2.362596 -0.363641 -0.445001 2 1 0 -2.745880 0.631870 -0.528366 3 1 0 -2.902024 -1.182258 -0.873702 4 6 0 -1.193942 -0.587686 0.203550 5 1 0 -0.810658 -1.583198 0.286915 6 6 0 -0.417567 0.590510 0.820556 7 1 0 0.126068 0.249992 1.676948 8 1 0 -1.105237 1.355348 1.115572 9 6 0 0.566107 1.158004 -0.219605 10 1 0 0.022471 1.498522 -1.075997 11 1 0 1.105536 1.976621 0.209094 12 6 0 1.555837 0.057210 -0.644208 13 1 0 1.973826 0.064486 -1.629161 14 6 0 1.897399 -0.920705 0.229626 15 1 0 2.585067 -1.685543 -0.065390 16 1 0 1.479409 -0.927982 1.214579 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3083976 2.2750940 2.0478400 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 222.6814682738 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 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) = -234.609493331 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0095 ********************************************************************** 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 -- -10.18745 -10.18265 -10.18168 -10.18016 -10.17190 Alpha occ. eigenvalues -- -10.16919 -0.81078 -0.75446 -0.70277 -0.63817 Alpha occ. eigenvalues -- -0.55861 -0.53448 -0.48708 -0.45626 -0.42752 Alpha occ. eigenvalues -- -0.41556 -0.39568 -0.37592 -0.34496 -0.34152 Alpha occ. eigenvalues -- -0.32642 -0.24792 -0.24384 Alpha virt. eigenvalues -- 0.01463 0.02270 0.10740 0.11735 0.14565 Alpha virt. eigenvalues -- 0.15075 0.15990 0.18796 0.19170 0.19427 Alpha virt. eigenvalues -- 0.20504 0.22799 0.24090 0.29134 0.29383 Alpha virt. eigenvalues -- 0.35203 0.37377 0.49340 0.50213 0.53162 Alpha virt. eigenvalues -- 0.54489 0.56014 0.57246 0.59374 0.62511 Alpha virt. eigenvalues -- 0.63338 0.65174 0.67542 0.68089 0.71959 Alpha virt. eigenvalues -- 0.72820 0.75568 0.80110 0.83992 0.84208 Alpha virt. eigenvalues -- 0.85891 0.87732 0.89571 0.91335 0.93543 Alpha virt. eigenvalues -- 0.94318 0.96492 0.97738 1.01818 1.06178 Alpha virt. eigenvalues -- 1.09908 1.16727 1.23225 1.25347 1.32617 Alpha virt. eigenvalues -- 1.38794 1.39449 1.41806 1.45686 1.49784 Alpha virt. eigenvalues -- 1.55110 1.59002 1.70565 1.74405 1.77342 Alpha virt. eigenvalues -- 1.82854 1.85333 1.91154 1.91571 1.94885 Alpha virt. eigenvalues -- 1.97599 2.00263 2.01256 2.02889 2.04360 Alpha virt. eigenvalues -- 2.10766 2.13724 2.16245 2.20998 2.21232 Alpha virt. eigenvalues -- 2.26486 2.27438 2.31630 2.35133 2.38573 Alpha virt. eigenvalues -- 2.42585 2.43504 2.48035 2.49401 2.50250 Alpha virt. eigenvalues -- 2.50904 2.55942 2.58125 2.63317 2.63951 Alpha virt. eigenvalues -- 2.67281 2.68963 2.72896 2.77868 2.80450 Alpha virt. eigenvalues -- 2.84098 2.85740 2.92180 2.94022 3.02097 Alpha virt. eigenvalues -- 3.04428 3.31313 3.31651 3.35190 3.37899 Alpha virt. eigenvalues -- 3.46689 3.49539 3.51490 3.55603 3.66320 Alpha virt. eigenvalues -- 3.70775 4.19211 4.25468 4.39548 4.48812 Alpha virt. eigenvalues -- 4.57997 4.70925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898255 0.383978 0.379247 0.669785 -0.043330 -0.042186 2 H 0.383978 0.609643 -0.044400 -0.038078 0.006108 -0.012404 3 H 0.379247 -0.044400 0.604197 -0.028869 -0.008412 0.005134 4 C 0.669785 -0.038078 -0.028869 4.789539 0.384111 0.383471 5 H -0.043330 0.006108 -0.008412 0.384111 0.613161 -0.048281 6 C -0.042186 -0.012404 0.005134 0.383471 -0.048281 4.937008 7 H 0.003862 0.000190 -0.000244 -0.036441 -0.005282 0.381052 8 H -0.008630 0.005000 0.000075 -0.033219 0.004653 0.379730 9 C -0.007230 0.000351 -0.000063 -0.056620 -0.000119 0.370189 10 H 0.005130 0.000931 -0.000163 -0.005393 -0.000178 -0.036680 11 H 0.000202 -0.000097 0.000006 0.006122 -0.000113 -0.032255 12 C -0.000086 0.000016 -0.000007 -0.003471 0.003339 -0.047883 13 H -0.000070 0.000000 0.000001 0.000047 0.000032 0.003836 14 C 0.000321 -0.000013 -0.000001 -0.004258 0.002349 -0.009367 15 H -0.000003 0.000000 -0.000001 0.000040 -0.000005 0.000066 16 H -0.000001 -0.000002 0.000003 -0.001302 0.000473 0.002766 7 8 9 10 11 12 1 C 0.003862 -0.008630 -0.007230 0.005130 0.000202 -0.000086 2 H 0.000190 0.005000 0.000351 0.000931 -0.000097 0.000016 3 H -0.000244 0.000075 -0.000063 -0.000163 0.000006 -0.000007 4 C -0.036441 -0.033219 -0.056620 -0.005393 0.006122 -0.003471 5 H -0.005282 0.004653 -0.000119 -0.000178 -0.000113 0.003339 6 C 0.381052 0.379730 0.370189 -0.036680 -0.032255 -0.047883 7 H 0.631962 -0.034852 -0.036300 0.006505 -0.004422 -0.011199 8 H -0.034852 0.620080 -0.033058 -0.003753 -0.002236 0.005789 9 C -0.036300 -0.033058 4.941438 0.377507 0.370557 0.373507 10 H 0.006505 -0.003753 0.377507 0.618737 -0.035453 -0.033970 11 H -0.004422 -0.002236 0.370557 -0.035453 0.618994 -0.031455 12 C -0.011199 0.005789 0.373507 -0.033970 -0.031455 4.811085 13 H -0.000114 -0.000146 -0.045762 -0.004816 0.002290 0.380860 14 C -0.001314 0.000624 -0.051968 0.004086 -0.004605 0.670856 15 H 0.000107 -0.000012 0.005873 -0.000171 -0.000170 -0.028750 16 H 0.001150 -0.000122 -0.016649 0.000185 0.000783 -0.039419 13 14 15 16 1 C -0.000070 0.000321 -0.000003 -0.000001 2 H 0.000000 -0.000013 0.000000 -0.000002 3 H 0.000001 -0.000001 -0.000001 0.000003 4 C 0.000047 -0.004258 0.000040 -0.001302 5 H 0.000032 0.002349 -0.000005 0.000473 6 C 0.003836 -0.009367 0.000066 0.002766 7 H -0.000114 -0.001314 0.000107 0.001150 8 H -0.000146 0.000624 -0.000012 -0.000122 9 C -0.045762 -0.051968 0.005873 -0.016649 10 H -0.004816 0.004086 -0.000171 0.000185 11 H 0.002290 -0.004605 -0.000170 0.000783 12 C 0.380860 0.670856 -0.028750 -0.039419 13 H 0.624281 -0.044967 -0.008118 0.006285 14 C -0.044967 4.901939 0.378945 0.386994 15 H -0.008118 0.378945 0.602075 -0.042862 16 H 0.006285 0.386994 -0.042862 0.610210 Mulliken charges: 1 1 C -0.239245 2 H 0.088777 3 H 0.093498 4 C -0.025462 5 H 0.091494 6 C -0.234197 7 H 0.105342 8 H 0.100075 9 C -0.191652 10 H 0.107498 11 H 0.111853 12 C -0.049213 13 H 0.086360 14 C -0.229621 15 H 0.092986 16 H 0.091507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056970 4 C 0.066031 6 C -0.028779 9 C 0.027699 12 C 0.037147 14 C -0.045128 Electronic spatial extent (au): = 678.2286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2303 Y= 0.3140 Z= 0.0117 Tot= 0.3896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4319 YY= -36.5374 ZZ= -37.7661 XY= -0.9964 XZ= 0.1560 YZ= -0.2211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5200 YY= 1.3744 ZZ= 0.1457 XY= -0.9964 XZ= 0.1560 YZ= -0.2211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1148 YYY= -0.3178 ZZZ= 0.0618 XYY= -0.4579 XXY= -1.3387 XXZ= -5.9023 XZZ= 3.4663 YZZ= 0.6538 YYZ= 0.2012 XYZ= -1.0652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -614.5764 YYYY= -198.6373 ZZZZ= -127.7202 XXXY= -9.9668 XXXZ= 3.5090 YYYX= -0.2068 YYYZ= 1.6833 ZZZX= -3.1692 ZZZY= -1.7396 XXYY= -123.1432 XXZZ= -121.0633 YYZZ= -55.4914 XXYZ= 4.9149 YYXZ= 2.0577 ZZXY= -0.5481 N-N= 2.226814682738D+02 E-N=-9.875891761383D+02 KE= 2.323980381483D+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 -0.033253394 -0.017385891 0.014314034 2 1 0.008083727 0.009471176 0.000455384 3 1 0.007652009 -0.002960748 -0.008940571 4 6 0.023785086 0.036380951 -0.001863629 5 1 -0.005928951 -0.008540210 -0.001592388 6 6 0.021365010 -0.024873621 -0.012309937 7 1 -0.015555569 0.005518848 0.001333479 8 1 0.001826801 0.016520349 -0.001686931 9 6 -0.016657120 -0.027687023 -0.014100818 10 1 0.016624897 0.003738420 0.000476136 11 1 -0.002209358 0.009330654 0.017379940 12 6 -0.033141412 0.015330400 -0.013881748 13 1 0.008844717 -0.006316478 0.006299875 14 6 0.034924215 0.002184558 0.018774460 15 1 -0.006470518 -0.009833417 -0.000413931 16 1 -0.009890140 -0.000877968 -0.004243355 ------------------------------------------------------------------- Cartesian Forces: Max 0.036380951 RMS 0.015235993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038424031 RMS 0.010465444 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=-2.81925186D-02 EMin= 2.36824124D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.21494802 RMS(Int)= 0.01060850 Iteration 2 RMS(Cart)= 0.01700840 RMS(Int)= 0.00072141 Iteration 3 RMS(Cart)= 0.00025855 RMS(Int)= 0.00071124 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00071124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01174 0.00000 0.02832 0.02832 2.05033 R2 2.02201 0.01118 0.00000 0.02697 0.02697 2.04898 R3 2.56096 -0.02060 0.00000 -0.03505 -0.03505 2.52590 R4 2.02201 0.01031 0.00000 0.02488 0.02488 2.04688 R5 2.91018 -0.00997 0.00000 -0.03073 -0.03073 2.87944 R6 2.02201 0.01501 0.00000 0.03619 0.03619 2.05820 R7 2.02201 0.01656 0.00000 0.03993 0.03993 2.06194 R8 2.91018 0.01045 0.00000 0.03220 0.03220 2.94238 R9 2.02201 0.01683 0.00000 0.04059 0.04059 2.06259 R10 2.02201 0.01937 0.00000 0.04671 0.04671 2.06872 R11 2.91018 0.00133 0.00000 0.00410 0.00410 2.91428 R12 2.02201 0.01238 0.00000 0.02985 0.02985 2.05186 R13 2.56096 -0.01850 0.00000 -0.03148 -0.03148 2.52948 R14 2.02201 0.01103 0.00000 0.02661 0.02661 2.04862 R15 2.02201 0.00755 0.00000 0.01821 0.01821 2.04022 A1 2.09440 -0.00587 0.00000 -0.03014 -0.03014 2.06425 A2 2.09440 0.00245 0.00000 0.01255 0.01255 2.10694 A3 2.09440 0.00343 0.00000 0.01759 0.01758 2.11198 A4 2.09440 -0.00341 0.00000 -0.01083 -0.01085 2.08355 A5 2.09440 0.01072 0.00000 0.04171 0.04169 2.13609 A6 2.09440 -0.00731 0.00000 -0.03088 -0.03090 2.06350 A7 1.91063 -0.00134 0.00000 0.01793 0.01629 1.92692 A8 1.91063 -0.00620 0.00000 -0.03559 -0.03513 1.87550 A9 1.91063 0.01421 0.00000 0.06496 0.06412 1.97476 A10 1.91063 -0.00089 0.00000 -0.03524 -0.03532 1.87531 A11 1.91063 -0.00248 0.00000 0.00632 0.00452 1.91516 A12 1.91063 -0.00330 0.00000 -0.01838 -0.01778 1.89286 A13 1.91063 -0.01206 0.00000 -0.04811 -0.04866 1.86197 A14 1.91063 -0.00697 0.00000 -0.01001 -0.01154 1.89909 A15 1.91063 0.03842 0.00000 0.16411 0.16303 2.07367 A16 1.91063 0.00302 0.00000 -0.03603 -0.03837 1.87226 A17 1.91063 -0.00984 0.00000 -0.02965 -0.02967 1.88097 A18 1.91063 -0.01257 0.00000 -0.04031 -0.04333 1.86730 A19 2.09440 -0.01904 0.00000 -0.07661 -0.07689 2.01750 A20 2.09440 0.03403 0.00000 0.13244 0.13215 2.22654 A21 2.09440 -0.01499 0.00000 -0.05584 -0.05614 2.03826 A22 2.09440 0.00026 0.00000 0.00134 0.00131 2.09570 A23 2.09440 0.00767 0.00000 0.03935 0.03932 2.13371 A24 2.09440 -0.00793 0.00000 -0.04069 -0.04073 2.05367 D1 3.14159 -0.00035 0.00000 -0.00477 -0.00473 3.13686 D2 0.00000 -0.00080 0.00000 -0.01548 -0.01551 -0.01551 D3 0.00000 -0.00066 0.00000 -0.01017 -0.01014 -0.01014 D4 3.14159 -0.00111 0.00000 -0.02088 -0.02092 3.12067 D5 2.61799 -0.00381 0.00000 -0.04859 -0.04907 2.56892 D6 0.52360 0.00190 0.00000 0.00538 0.00514 0.52873 D7 -1.57080 0.00103 0.00000 0.00991 0.01057 -1.56022 D8 -0.52360 -0.00426 0.00000 -0.05930 -0.05974 -0.58334 D9 -2.61799 0.00145 0.00000 -0.00533 -0.00553 -2.62352 D10 1.57080 0.00058 0.00000 -0.00080 -0.00009 1.57070 D11 1.04720 0.00127 0.00000 -0.00749 -0.00831 1.03889 D12 3.14159 -0.00668 0.00000 -0.08722 -0.08793 3.05366 D13 -1.04720 -0.00282 0.00000 -0.04221 -0.04153 -1.08873 D14 3.14159 0.00681 0.00000 0.05812 0.05780 -3.08379 D15 -1.04720 -0.00114 0.00000 -0.02160 -0.02182 -1.06901 D16 1.04720 0.00272 0.00000 0.02340 0.02458 1.07178 D17 -1.04720 0.00218 0.00000 0.00758 0.00711 -1.04009 D18 1.04720 -0.00577 0.00000 -0.07215 -0.07251 0.97468 D19 3.14159 -0.00191 0.00000 -0.02715 -0.02612 3.11547 D20 2.61799 -0.00158 0.00000 -0.02301 -0.02255 2.59544 D21 -0.52360 -0.00355 0.00000 -0.07012 -0.06947 -0.59307 D22 0.52360 -0.00432 0.00000 -0.04642 -0.04621 0.47739 D23 -2.61799 -0.00629 0.00000 -0.09354 -0.09313 -2.71112 D24 -1.57080 0.00570 0.00000 0.04055 0.03959 -1.53121 D25 1.57080 0.00374 0.00000 -0.00657 -0.00733 1.56347 D26 3.14159 0.00164 0.00000 0.03510 0.03525 -3.10635 D27 0.00000 0.00073 0.00000 0.01904 0.01918 0.01918 D28 0.00000 -0.00033 0.00000 -0.01201 -0.01215 -0.01215 D29 -3.14159 -0.00124 0.00000 -0.02807 -0.02822 3.11338 Item Value Threshold Converged? Maximum Force 0.038424 0.000450 NO RMS Force 0.010465 0.000300 NO Maximum Displacement 0.741341 0.001800 NO RMS Displacement 0.219837 0.001200 NO Predicted change in Energy=-1.602640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957029 3.959189 -2.032921 2 1 0 -0.340879 4.744128 -1.606977 3 1 0 -0.624215 3.485526 -2.949722 4 6 0 -2.093204 3.583958 -1.437152 5 1 0 -2.693895 2.800990 -1.883668 6 6 0 -2.576898 4.209263 -0.134538 7 1 0 -3.665326 4.239861 -0.109201 8 1 0 -2.220063 5.240192 -0.114003 9 6 0 -2.042012 3.477294 1.131356 10 1 0 -0.952654 3.527475 1.085480 11 1 0 -2.355909 4.034092 2.020093 12 6 0 -2.436128 2.003994 1.360164 13 1 0 -1.699915 1.396436 1.877673 14 6 0 -3.591711 1.409088 1.040148 15 1 0 -3.752613 0.366025 1.287868 16 1 0 -4.394561 1.937041 0.547899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084987 0.000000 3 H 1.084272 1.862074 0.000000 4 C 1.336650 2.108430 2.110802 0.000000 5 H 2.092942 3.064151 2.426651 1.083164 0.000000 6 C 2.508062 2.730190 3.501718 1.523736 2.248639 7 H 3.333819 3.680974 4.229177 2.159915 2.482491 8 H 2.630299 2.450793 3.696875 2.123660 3.050563 9 C 3.379653 3.463695 4.320348 2.571231 3.157959 10 H 3.148146 3.017257 4.048764 2.769064 3.517888 11 H 4.288286 4.209529 5.291384 3.496309 4.107812 12 C 4.186113 4.549981 4.904394 3.230922 3.350237 13 H 4.734166 5.019642 5.368907 3.990988 4.136236 14 C 4.784173 5.357020 5.388570 3.621132 3.360381 15 H 5.635048 6.260019 6.121710 4.531497 4.136252 16 H 4.750404 5.381037 5.370909 3.456733 3.090500 6 7 8 9 10 6 C 0.000000 7 H 1.089153 0.000000 8 H 1.091132 1.757689 0.000000 9 C 1.557038 2.180743 2.165740 0.000000 10 H 2.142767 3.048499 2.445095 1.091478 0.000000 11 H 2.173006 2.508148 2.455097 1.094719 1.760479 12 C 2.667800 2.944326 3.562700 1.542172 2.144094 13 H 3.567925 3.986925 4.360251 2.236960 2.393177 14 C 3.201673 3.056092 4.229757 2.585994 3.384412 15 H 4.263335 4.118984 5.298251 3.553963 4.227943 16 H 2.988747 2.503306 4.009659 2.871810 3.829517 11 12 13 14 15 11 H 0.000000 12 C 2.136174 0.000000 13 H 2.721735 1.085796 0.000000 14 C 3.062376 1.338542 2.068937 0.000000 15 H 3.992700 2.102689 2.371325 1.084083 0.000000 16 H 3.274306 2.121253 3.053141 1.079635 1.851417 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 -2.481574 -0.410861 -0.481137 2 1 0 -2.847552 0.584805 -0.708966 3 1 0 -3.032436 -1.261311 -0.867052 4 6 0 -1.376553 -0.581122 0.251374 5 1 0 -1.033048 -1.584952 0.469488 6 6 0 -0.563536 0.591118 0.786753 7 1 0 -0.116866 0.336407 1.746889 8 1 0 -1.254529 1.418324 0.956540 9 6 0 0.543975 1.068339 -0.198157 10 1 0 0.037965 1.365848 -1.118356 11 1 0 1.021350 1.963058 0.214154 12 6 0 1.673446 0.089209 -0.577489 13 1 0 2.082300 0.208973 -1.576213 14 6 0 2.234235 -0.848828 0.195361 15 1 0 3.048476 -1.453173 -0.188063 16 1 0 1.914392 -1.025111 1.211352 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7386475 1.9229622 1.7767090 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 216.5309527370 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= 3.79D-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= 0.999830 0.005847 0.005689 -0.016511 Ang= 2.11 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) = -234.619713137 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0105 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 -0.007577453 -0.004147629 0.001092562 2 1 0.002382622 0.001333285 -0.001384260 3 1 0.002354291 0.000956992 -0.000797226 4 6 0.003805414 0.008239638 0.005951090 5 1 -0.001856804 -0.003394815 0.000434060 6 6 0.004168203 -0.013968622 -0.003121084 7 1 -0.004718589 0.000889217 -0.000524805 8 1 -0.000139145 0.002795019 0.003592560 9 6 -0.004178333 -0.011943258 -0.003357262 10 1 0.002830206 0.000430434 0.002404386 11 1 0.001200324 0.003040578 0.002155476 12 6 -0.006206271 0.009872518 -0.006857221 13 1 0.003879143 0.000877910 0.001168273 14 6 0.010282558 0.004714050 0.003054231 15 1 -0.002144297 -0.000815506 -0.000501951 16 1 -0.004081870 0.001120190 -0.003308830 ------------------------------------------------------------------- Cartesian Forces: Max 0.013968622 RMS 0.004708293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016460956 RMS 0.003568803 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= -1.02D-02 DEPred=-1.60D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D-01 1.1090D+00 Trust test= 6.38D-01 RLast= 3.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01228 0.01246 Eigenvalues --- 0.02678 0.02681 0.02682 0.02687 0.03366 Eigenvalues --- 0.03964 0.05277 0.05398 0.09313 0.10170 Eigenvalues --- 0.12841 0.13430 0.15364 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16049 0.20929 0.21987 Eigenvalues --- 0.22025 0.25032 0.28234 0.28519 0.33677 Eigenvalues --- 0.35885 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38326 Eigenvalues --- 0.52971 0.54013 RFO step: Lambda=-3.76586953D-03 EMin= 2.35912588D-03 Quartic linear search produced a step of -0.11523. Iteration 1 RMS(Cart)= 0.11669142 RMS(Int)= 0.00536731 Iteration 2 RMS(Cart)= 0.00746485 RMS(Int)= 0.00012181 Iteration 3 RMS(Cart)= 0.00002226 RMS(Int)= 0.00012023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05033 0.00177 -0.00326 0.01159 0.00833 2.05866 R2 2.04898 0.00098 -0.00311 0.00937 0.00626 2.05524 R3 2.52590 -0.00245 0.00404 -0.01340 -0.00936 2.51654 R4 2.04688 0.00330 -0.00287 0.01429 0.01142 2.05830 R5 2.87944 -0.00604 0.00354 -0.02635 -0.02281 2.85664 R6 2.05820 0.00473 -0.00417 0.02060 0.01643 2.07463 R7 2.06194 0.00266 -0.00460 0.01672 0.01212 2.07406 R8 2.94238 -0.00715 -0.00371 -0.01364 -0.01735 2.92502 R9 2.06259 0.00274 -0.00468 0.01709 0.01241 2.07500 R10 2.06872 0.00295 -0.00538 0.01918 0.01380 2.08252 R11 2.91428 -0.01646 -0.00047 -0.04933 -0.04981 2.86448 R12 2.05186 0.00270 -0.00344 0.01416 0.01072 2.06258 R13 2.52948 -0.00555 0.00363 -0.01748 -0.01386 2.51562 R14 2.04862 0.00099 -0.00307 0.00930 0.00623 2.05485 R15 2.04022 0.00509 -0.00210 0.01674 0.01465 2.05486 A1 2.06425 -0.00337 0.00347 -0.02527 -0.02181 2.04245 A2 2.10694 0.00166 -0.00145 0.01196 0.01050 2.11744 A3 2.11198 0.00170 -0.00203 0.01335 0.01131 2.12329 A4 2.08355 -0.00121 0.00125 -0.00574 -0.00451 2.07903 A5 2.13609 0.00504 -0.00480 0.03026 0.02543 2.16152 A6 2.06350 -0.00384 0.00356 -0.02465 -0.02111 2.04239 A7 1.92692 -0.00059 -0.00188 -0.00696 -0.00861 1.91832 A8 1.87550 0.00282 0.00405 0.02147 0.02548 1.90097 A9 1.97476 -0.00042 -0.00739 0.01446 0.00712 1.98187 A10 1.87531 -0.00049 0.00407 -0.01184 -0.00781 1.86751 A11 1.91516 0.00038 -0.00052 -0.00688 -0.00723 1.90792 A12 1.89286 -0.00169 0.00205 -0.01114 -0.00936 1.88350 A13 1.86197 0.00548 0.00561 0.02011 0.02594 1.88791 A14 1.89909 0.00198 0.00133 -0.00735 -0.00596 1.89313 A15 2.07367 -0.01217 -0.01879 -0.00942 -0.02810 2.04557 A16 1.87226 -0.00279 0.00442 -0.01478 -0.01009 1.86217 A17 1.88097 0.00294 0.00342 0.00750 0.01111 1.89208 A18 1.86730 0.00502 0.00499 0.00270 0.00777 1.87507 A19 2.01750 -0.00103 0.00886 -0.02724 -0.01857 1.99894 A20 2.22654 -0.00442 -0.01523 0.01566 0.00025 2.22679 A21 2.03826 0.00546 0.00647 0.01289 0.01918 2.05744 A22 2.09570 0.00202 -0.00015 0.01132 0.01108 2.10678 A23 2.13371 0.00032 -0.00453 0.01109 0.00647 2.14018 A24 2.05367 -0.00233 0.00469 -0.02209 -0.01748 2.03618 D1 3.13686 -0.00024 0.00055 -0.00442 -0.00385 3.13301 D2 -0.01551 -0.00056 0.00179 -0.01932 -0.01756 -0.03307 D3 -0.01014 0.00007 0.00117 0.00440 0.00560 -0.00454 D4 3.12067 -0.00025 0.00241 -0.01049 -0.00811 3.11256 D5 2.56892 -0.00040 0.00565 -0.10331 -0.09765 2.47127 D6 0.52873 -0.00112 -0.00059 -0.09775 -0.09824 0.43050 D7 -1.56022 -0.00065 -0.00122 -0.10707 -0.10846 -1.66869 D8 -0.58334 -0.00070 0.00688 -0.11793 -0.11100 -0.69434 D9 -2.62352 -0.00142 0.00064 -0.11238 -0.11159 -2.73511 D10 1.57070 -0.00095 0.00001 -0.12169 -0.12181 1.44889 D11 1.03889 0.00063 0.00096 0.01569 0.01669 1.05557 D12 3.05366 0.00120 0.01013 0.00528 0.01540 3.06906 D13 -1.08873 0.00059 0.00479 -0.00456 0.00025 -1.08848 D14 -3.08379 -0.00015 -0.00666 0.01181 0.00511 -3.07867 D15 -1.06901 0.00042 0.00251 0.00140 0.00383 -1.06519 D16 1.07178 -0.00019 -0.00283 -0.00844 -0.01132 1.06045 D17 -1.04009 -0.00150 -0.00082 -0.01263 -0.01338 -1.05347 D18 0.97468 -0.00093 0.00836 -0.02304 -0.01467 0.96002 D19 3.11547 -0.00154 0.00301 -0.03288 -0.02982 3.08565 D20 2.59544 0.00137 0.00260 0.11438 0.11708 2.71253 D21 -0.59307 0.00188 0.00800 0.14945 0.15724 -0.43583 D22 0.47739 0.00018 0.00533 0.08775 0.09322 0.57061 D23 -2.71112 0.00069 0.01073 0.12281 0.13337 -2.57775 D24 -1.53121 -0.00053 -0.00456 0.09986 0.09553 -1.43568 D25 1.56347 -0.00001 0.00084 0.13493 0.13568 1.69915 D26 -3.10635 -0.00006 -0.00406 -0.01330 -0.01760 -3.12395 D27 0.01918 0.00080 -0.00221 0.01092 0.00847 0.02765 D28 -0.01215 0.00031 0.00140 0.02120 0.02283 0.01068 D29 3.11338 0.00116 0.00325 0.04542 0.04891 -3.12090 Item Value Threshold Converged? Maximum Force 0.016461 0.000450 NO RMS Force 0.003569 0.000300 NO Maximum Displacement 0.485794 0.001800 NO RMS Displacement 0.117290 0.001200 NO Predicted change in Energy=-2.246677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027940 3.948964 -2.072769 2 1 0 -0.432155 4.803744 -1.754692 3 1 0 -0.718235 3.442393 -2.983981 4 6 0 -2.090086 3.548017 -1.376703 5 1 0 -2.664956 2.693770 -1.731894 6 6 0 -2.543085 4.191954 -0.086249 7 1 0 -3.639710 4.231696 -0.053055 8 1 0 -2.183480 5.228597 -0.060463 9 6 0 -2.018181 3.474216 1.180709 10 1 0 -0.920687 3.502281 1.160230 11 1 0 -2.333187 4.051702 2.064864 12 6 0 -2.456381 2.039158 1.395855 13 1 0 -1.779583 1.446501 2.013922 14 6 0 -3.552887 1.446272 0.928653 15 1 0 -3.766889 0.407199 1.167245 16 1 0 -4.269568 1.958088 0.290828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089395 0.000000 3 H 1.087584 1.856413 0.000000 4 C 1.331698 2.113873 2.115767 0.000000 5 H 2.090820 3.072118 2.432669 1.089208 0.000000 6 C 2.510173 2.759350 3.505534 1.511667 2.228802 7 H 3.313688 3.675761 4.212878 2.149604 2.476664 8 H 2.649926 2.473470 3.726181 2.136717 3.074223 9 C 3.433815 3.591616 4.362971 2.559487 3.083938 10 H 3.265473 3.229433 4.149585 2.793853 3.472830 11 H 4.339842 4.332262 5.335743 3.486715 4.045914 12 C 4.209413 4.654715 4.916623 3.177720 3.202317 13 H 4.850601 5.223896 5.485351 4.001140 4.046073 14 C 4.652673 5.311490 5.227663 3.445546 3.069721 15 H 5.526629 6.244019 5.978241 4.375851 3.853268 16 H 4.478653 5.196888 5.053662 3.171542 2.684662 6 7 8 9 10 6 C 0.000000 7 H 1.097847 0.000000 8 H 1.097547 1.764787 0.000000 9 C 1.547855 2.173777 2.155386 0.000000 10 H 2.159058 3.065484 2.462703 1.098044 0.000000 11 H 2.165875 2.494991 2.434031 1.102020 1.765044 12 C 2.615087 2.882157 3.516797 1.515815 2.134152 13 H 3.539939 3.935706 4.332489 2.205176 2.385943 14 C 3.096530 2.954637 4.142416 2.555662 3.348026 15 H 4.170529 4.016476 5.221143 3.530545 4.204812 16 H 2.848349 2.384171 3.895048 2.856444 3.788851 11 12 13 14 15 11 H 0.000000 12 C 2.124402 0.000000 13 H 2.663859 1.091470 0.000000 14 C 3.093042 1.331209 2.079043 0.000000 15 H 4.017913 2.105465 2.397164 1.087380 0.000000 16 H 3.358571 2.124924 3.070961 1.087386 1.850959 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 -2.483797 -0.408935 -0.448653 2 1 0 -2.938750 0.570809 -0.589725 3 1 0 -3.016551 -1.264595 -0.857136 4 6 0 -1.328985 -0.549073 0.199567 5 1 0 -0.910324 -1.546496 0.327017 6 6 0 -0.529565 0.607417 0.755081 7 1 0 -0.091527 0.328695 1.722400 8 1 0 -1.206376 1.451305 0.940523 9 6 0 0.592049 1.096042 -0.193119 10 1 0 0.126952 1.430408 -1.129914 11 1 0 1.068822 1.981612 0.257327 12 6 0 1.692713 0.109926 -0.530478 13 1 0 2.202700 0.305843 -1.475378 14 6 0 2.094806 -0.935508 0.188901 15 1 0 2.912689 -1.564389 -0.154566 16 1 0 1.629034 -1.212398 1.131661 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6793934 2.0115140 1.8109033 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 218.1643842086 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= 3.45D-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= 0.999907 -0.009071 0.002983 0.009692 Ang= -1.56 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) = -234.622358420 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.000847005 0.000577553 -0.002089704 2 1 0.000046026 -0.000844022 -0.000931521 3 1 0.000221401 0.001081855 0.000829448 4 6 -0.001510586 0.000651339 0.002312939 5 1 0.000945606 -0.000347200 0.001152572 6 6 0.000028091 -0.002436404 -0.000362434 7 1 0.000385143 0.000910358 -0.000122303 8 1 -0.000989342 -0.000837272 0.000748153 9 6 -0.002126565 -0.002118987 -0.000420494 10 1 -0.001000610 0.000614310 0.000852205 11 1 0.002600267 0.000530997 -0.000644626 12 6 0.003787754 0.001864010 -0.000827855 13 1 -0.001132768 0.000902850 0.000961741 14 6 -0.001303840 -0.001377698 -0.001403961 15 1 -0.000744972 0.001206550 -0.000581513 16 1 -0.000052608 -0.000378239 0.000527353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787754 RMS 0.001268459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374579 RMS 0.001043705 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= -2.65D-03 DEPred=-2.25D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 8.4853D-01 1.2707D+00 Trust test= 1.18D+00 RLast= 4.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00239 0.00242 0.01241 0.01300 Eigenvalues --- 0.02678 0.02681 0.02685 0.02747 0.03474 Eigenvalues --- 0.03871 0.05286 0.05378 0.09353 0.09959 Eigenvalues --- 0.12985 0.13253 0.15303 0.15997 0.16000 Eigenvalues --- 0.16000 0.16035 0.16180 0.21142 0.21980 Eigenvalues --- 0.22068 0.24988 0.28031 0.28577 0.29746 Eigenvalues --- 0.37137 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37338 0.38803 Eigenvalues --- 0.53950 0.56072 RFO step: Lambda=-1.49650576D-03 EMin= 1.94324661D-03 Quartic linear search produced a step of 0.36139. Iteration 1 RMS(Cart)= 0.14564799 RMS(Int)= 0.00979570 Iteration 2 RMS(Cart)= 0.01364594 RMS(Int)= 0.00011423 Iteration 3 RMS(Cart)= 0.00008790 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00091 0.00301 -0.00280 0.00021 2.05887 R2 2.05524 -0.00114 0.00226 -0.00322 -0.00096 2.05428 R3 2.51654 0.00228 -0.00338 0.00471 0.00133 2.51787 R4 2.05830 -0.00060 0.00413 -0.00264 0.00148 2.05979 R5 2.85664 -0.00140 -0.00824 -0.00342 -0.01166 2.84498 R6 2.07463 -0.00036 0.00594 -0.00208 0.00386 2.07849 R7 2.07406 -0.00110 0.00438 -0.00341 0.00097 2.07503 R8 2.92502 -0.00182 -0.00627 -0.00219 -0.00846 2.91656 R9 2.07500 -0.00100 0.00448 -0.00310 0.00138 2.07638 R10 2.08252 -0.00098 0.00499 -0.00292 0.00207 2.08459 R11 2.86448 -0.00245 -0.01800 -0.00009 -0.01809 2.84639 R12 2.06258 -0.00065 0.00387 -0.00232 0.00156 2.06414 R13 2.51562 0.00249 -0.00501 0.00634 0.00133 2.51695 R14 2.05485 -0.00113 0.00225 -0.00323 -0.00098 2.05387 R15 2.05486 -0.00045 0.00529 -0.00325 0.00204 2.05690 A1 2.04245 -0.00113 -0.00788 -0.00598 -0.01387 2.02858 A2 2.11744 0.00066 0.00379 0.00362 0.00740 2.12484 A3 2.12329 0.00047 0.00409 0.00237 0.00645 2.12975 A4 2.07903 -0.00044 -0.00163 -0.00163 -0.00327 2.07576 A5 2.16152 0.00152 0.00919 0.00594 0.01512 2.17664 A6 2.04239 -0.00108 -0.00763 -0.00431 -0.01195 2.03044 A7 1.91832 0.00038 -0.00311 0.00592 0.00284 1.92116 A8 1.90097 0.00029 0.00921 -0.00183 0.00736 1.90833 A9 1.98187 -0.00018 0.00257 0.00351 0.00604 1.98792 A10 1.86751 -0.00049 -0.00282 -0.00991 -0.01277 1.85474 A11 1.90792 -0.00023 -0.00261 -0.00236 -0.00500 1.90292 A12 1.88350 0.00021 -0.00338 0.00376 0.00024 1.88374 A13 1.88791 0.00143 0.00938 0.00214 0.01159 1.89950 A14 1.89313 0.00053 -0.00215 -0.00035 -0.00252 1.89061 A15 2.04557 -0.00337 -0.01015 0.00023 -0.00992 2.03565 A16 1.86217 -0.00144 -0.00365 -0.01882 -0.02246 1.83971 A17 1.89208 0.00122 0.00402 0.00683 0.01091 1.90299 A18 1.87507 0.00171 0.00281 0.00772 0.01042 1.88549 A19 1.99894 0.00092 -0.00671 0.00374 -0.00335 1.99559 A20 2.22679 -0.00211 0.00009 -0.00330 -0.00358 2.22321 A21 2.05744 0.00119 0.00693 -0.00078 0.00578 2.06321 A22 2.10678 0.00115 0.00400 0.00666 0.01057 2.11735 A23 2.14018 -0.00024 0.00234 -0.00068 0.00157 2.14175 A24 2.03618 -0.00090 -0.00632 -0.00574 -0.01215 2.02404 D1 3.13301 0.00006 -0.00139 0.00398 0.00260 3.13562 D2 -0.03307 0.00001 -0.00635 0.00407 -0.00229 -0.03537 D3 -0.00454 0.00010 0.00202 0.00315 0.00519 0.00065 D4 3.11256 0.00005 -0.00293 0.00324 0.00029 3.11285 D5 2.47127 -0.00075 -0.03529 -0.16999 -0.20531 2.26596 D6 0.43050 -0.00054 -0.03550 -0.16034 -0.19580 0.23470 D7 -1.66869 -0.00090 -0.03920 -0.16612 -0.20537 -1.87406 D8 -0.69434 -0.00080 -0.04011 -0.16988 -0.21000 -0.90433 D9 -2.73511 -0.00059 -0.04033 -0.16023 -0.20048 -2.93559 D10 1.44889 -0.00095 -0.04402 -0.16600 -0.21005 1.23883 D11 1.05557 0.00011 0.00603 -0.08028 -0.07426 0.98131 D12 3.06906 -0.00055 0.00556 -0.10148 -0.09596 2.97310 D13 -1.08848 -0.00025 0.00009 -0.09134 -0.09120 -1.17968 D14 -3.07867 0.00030 0.00185 -0.07190 -0.07008 3.13443 D15 -1.06519 -0.00036 0.00138 -0.09310 -0.09178 -1.15697 D16 1.06045 -0.00006 -0.00409 -0.08295 -0.08702 0.97343 D17 -1.05347 -0.00028 -0.00484 -0.08284 -0.08766 -1.14113 D18 0.96002 -0.00095 -0.00530 -0.10404 -0.10936 0.85066 D19 3.08565 -0.00065 -0.01078 -0.09390 -0.10460 2.98106 D20 2.71253 0.00103 0.04231 0.12056 0.16290 2.87542 D21 -0.43583 0.00047 0.05682 0.05946 0.11629 -0.31954 D22 0.57061 0.00057 0.03369 0.11190 0.14561 0.71622 D23 -2.57775 0.00001 0.04820 0.05080 0.09900 -2.47874 D24 -1.43568 0.00076 0.03452 0.12649 0.16099 -1.27468 D25 1.69915 0.00020 0.04903 0.06538 0.11438 1.81354 D26 -3.12395 0.00051 -0.00636 0.04092 0.03455 -3.08941 D27 0.02765 -0.00001 0.00306 0.01076 0.01380 0.04146 D28 0.01068 -0.00006 0.00825 -0.02195 -0.01368 -0.00300 D29 -3.12090 -0.00059 0.01767 -0.05212 -0.03442 3.12786 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.439224 0.001800 NO RMS Displacement 0.146622 0.001200 NO Predicted change in Energy=-1.377877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083826 4.045868 -2.156577 2 1 0 -0.629904 5.013540 -1.945404 3 1 0 -0.747394 3.544378 -3.060488 4 6 0 -2.004515 3.513337 -1.354060 5 1 0 -2.432529 2.544742 -1.612347 6 6 0 -2.488220 4.136770 -0.071921 7 1 0 -3.587686 4.162749 -0.056053 8 1 0 -2.155143 5.182155 -0.027593 9 6 0 -1.983321 3.422887 1.199873 10 1 0 -0.885210 3.392209 1.177152 11 1 0 -2.241108 4.046029 2.072859 12 6 0 -2.508536 2.033101 1.447701 13 1 0 -1.945825 1.465288 2.192048 14 6 0 -3.588412 1.468874 0.909641 15 1 0 -3.905884 0.469702 1.196232 16 1 0 -4.209498 1.972924 0.171438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089508 0.000000 3 H 1.087076 1.848148 0.000000 4 C 1.332401 2.118928 2.119720 0.000000 5 H 2.090112 3.074955 2.436404 1.089992 0.000000 6 C 2.515228 2.780648 3.508979 1.505496 2.215979 7 H 3.270348 3.611366 4.180463 2.147787 2.524754 8 H 2.640348 2.456173 3.723241 2.137091 3.089391 9 C 3.530290 3.775538 4.437674 2.555622 2.980185 10 H 3.403008 3.527641 4.242610 2.770298 3.300561 11 H 4.384909 4.436045 5.369737 3.476134 3.983873 12 C 4.367133 4.891364 5.070439 3.208582 3.103458 13 H 5.129617 5.607161 5.774771 4.095464 3.984410 14 C 4.723933 5.428509 5.304812 3.436990 2.975564 15 H 5.656351 6.422491 6.127753 4.402602 3.790077 16 H 4.414360 5.151685 4.990088 3.092243 2.581953 6 7 8 9 10 6 C 0.000000 7 H 1.099888 0.000000 8 H 1.098060 1.758459 0.000000 9 C 1.543376 2.167656 2.152027 0.000000 10 H 2.164300 3.068860 2.503607 1.098775 0.000000 11 H 2.160874 2.521738 2.389576 1.103116 1.751637 12 C 2.595205 2.821567 3.495415 1.506245 2.134376 13 H 3.543524 3.876334 4.334250 2.194997 2.422384 14 C 3.048205 2.861735 4.089147 2.545332 3.328375 15 H 4.131026 3.912552 5.173979 3.523856 4.203081 16 H 2.775653 2.287736 3.815646 2.848847 3.751896 11 12 13 14 15 11 H 0.000000 12 C 2.124669 0.000000 13 H 2.600312 1.092294 0.000000 14 C 3.132097 1.331913 2.083908 0.000000 15 H 4.041048 2.111880 2.413436 1.086862 0.000000 16 H 3.433326 2.127379 3.076487 1.088466 1.844468 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 -2.579378 -0.369515 -0.367065 2 1 0 -3.109777 0.576930 -0.267334 3 1 0 -3.126418 -1.178900 -0.843907 4 6 0 -1.333191 -0.525026 0.078046 5 1 0 -0.847920 -1.493801 -0.040572 6 6 0 -0.508211 0.561756 0.714310 7 1 0 -0.080000 0.204618 1.662382 8 1 0 -1.158111 1.409054 0.970146 9 6 0 0.629787 1.090226 -0.184407 10 1 0 0.199431 1.439258 -1.133237 11 1 0 1.058423 1.988602 0.291048 12 6 0 1.757052 0.135350 -0.478104 13 1 0 2.397936 0.437518 -1.309410 14 6 0 2.072650 -0.973002 0.189687 15 1 0 2.941222 -1.567619 -0.081021 16 1 0 1.492955 -1.334396 1.037099 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0938289 1.9636900 1.7525061 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 218.0873743232 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= 3.33D-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= 0.999761 -0.020947 0.001359 0.006101 Ang= -2.51 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) = -234.623725971 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 0.000985500 0.001844091 -0.001365426 2 1 -0.000357611 -0.000901687 0.000228696 3 1 -0.000680902 0.000076272 0.000536582 4 6 -0.000580250 -0.001717739 0.000226612 5 1 0.000976421 0.000239652 0.000573879 6 6 -0.000379605 0.002822069 0.000666706 7 1 0.000982504 0.000146475 -0.000178607 8 1 -0.000244979 -0.001095700 -0.000567048 9 6 -0.000061191 0.001546224 -0.000829356 10 1 -0.000661995 -0.000028367 -0.000347595 11 1 0.000880344 -0.001166212 -0.000733071 12 6 0.000764152 -0.000705861 0.003788991 13 1 -0.000802327 0.000057648 -0.000802427 14 6 -0.002565307 -0.001098486 -0.001665395 15 1 0.000685435 0.000514741 -0.000341396 16 1 0.001059811 -0.000533119 0.000808854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788991 RMS 0.001121173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219412 RMS 0.000641228 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.37D-03 DEPred=-1.38D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 1.4270D+00 1.9929D+00 Trust test= 9.93D-01 RLast= 6.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00235 0.00250 0.01249 0.01474 Eigenvalues --- 0.02679 0.02681 0.02711 0.02816 0.03475 Eigenvalues --- 0.03802 0.05254 0.05406 0.09454 0.09946 Eigenvalues --- 0.12981 0.13317 0.15735 0.15998 0.16000 Eigenvalues --- 0.16015 0.16037 0.16181 0.21538 0.21995 Eigenvalues --- 0.22069 0.25131 0.28134 0.28544 0.31389 Eigenvalues --- 0.37150 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37354 0.38686 Eigenvalues --- 0.53988 0.55268 RFO step: Lambda=-7.63395993D-04 EMin= 1.53007256D-03 Quartic linear search produced a step of 0.49450. Iteration 1 RMS(Cart)= 0.12602925 RMS(Int)= 0.01128019 Iteration 2 RMS(Cart)= 0.01756039 RMS(Int)= 0.00017810 Iteration 3 RMS(Cart)= 0.00025144 RMS(Int)= 0.00008682 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 -0.00091 0.00011 -0.00150 -0.00140 2.05748 R2 2.05428 -0.00069 -0.00047 -0.00066 -0.00114 2.05314 R3 2.51787 0.00073 0.00066 -0.00071 -0.00005 2.51782 R4 2.05979 -0.00073 0.00073 -0.00101 -0.00027 2.05951 R5 2.84498 0.00013 -0.00577 0.00022 -0.00555 2.83942 R6 2.07849 -0.00098 0.00191 -0.00161 0.00030 2.07878 R7 2.07503 -0.00114 0.00048 -0.00174 -0.00126 2.07377 R8 2.91656 0.00033 -0.00418 0.00327 -0.00092 2.91564 R9 2.07638 -0.00065 0.00068 0.00000 0.00068 2.07706 R10 2.08459 -0.00144 0.00102 -0.00272 -0.00169 2.08289 R11 2.84639 0.00222 -0.00894 0.01055 0.00161 2.84800 R12 2.06414 -0.00099 0.00077 -0.00186 -0.00109 2.06305 R13 2.51695 0.00162 0.00066 0.00123 0.00189 2.51884 R14 2.05387 -0.00076 -0.00048 -0.00094 -0.00142 2.05245 R15 2.05690 -0.00140 0.00101 -0.00355 -0.00254 2.05436 A1 2.02858 0.00054 -0.00686 0.00483 -0.00203 2.02654 A2 2.12484 -0.00011 0.00366 -0.00133 0.00233 2.12717 A3 2.12975 -0.00043 0.00319 -0.00349 -0.00030 2.12945 A4 2.07576 0.00020 -0.00162 0.00116 -0.00046 2.07530 A5 2.17664 -0.00053 0.00748 -0.00299 0.00448 2.18111 A6 2.03044 0.00033 -0.00591 0.00204 -0.00388 2.02656 A7 1.92116 0.00030 0.00141 -0.00147 -0.00007 1.92109 A8 1.90833 -0.00040 0.00364 -0.00508 -0.00149 1.90684 A9 1.98792 -0.00056 0.00299 -0.00211 0.00085 1.98877 A10 1.85474 -0.00012 -0.00631 0.00115 -0.00516 1.84959 A11 1.90292 -0.00014 -0.00247 -0.00222 -0.00470 1.89822 A12 1.88374 0.00096 0.00012 0.01018 0.01027 1.89401 A13 1.89950 -0.00051 0.00573 -0.00598 -0.00027 1.89923 A14 1.89061 0.00009 -0.00125 0.00336 0.00213 1.89273 A15 2.03565 0.00126 -0.00490 0.01501 0.01008 2.04573 A16 1.83971 0.00006 -0.01111 -0.00066 -0.01177 1.82794 A17 1.90299 -0.00027 0.00540 -0.00448 0.00089 1.90389 A18 1.88549 -0.00072 0.00515 -0.00860 -0.00348 1.88201 A19 1.99559 0.00057 -0.00165 0.00163 -0.00041 1.99518 A20 2.22321 0.00000 -0.00177 0.00658 0.00442 2.22764 A21 2.06321 -0.00055 0.00286 -0.00537 -0.00290 2.06031 A22 2.11735 -0.00022 0.00523 -0.00338 0.00174 2.11909 A23 2.14175 -0.00014 0.00078 0.00072 0.00139 2.14314 A24 2.02404 0.00036 -0.00601 0.00296 -0.00316 2.02088 D1 3.13562 0.00019 0.00129 0.00579 0.00708 -3.14049 D2 -0.03537 0.00028 -0.00113 0.01434 0.01321 -0.02216 D3 0.00065 0.00017 0.00257 0.00461 0.00717 0.00781 D4 3.11285 0.00026 0.00014 0.01316 0.01330 3.12615 D5 2.26596 -0.00046 -0.10153 -0.12945 -0.23098 2.03498 D6 0.23470 -0.00026 -0.09682 -0.12704 -0.22385 0.01085 D7 -1.87406 -0.00082 -0.10156 -0.13500 -0.23656 -2.11062 D8 -0.90433 -0.00038 -0.10384 -0.12111 -0.22495 -1.12929 D9 -2.93559 -0.00017 -0.09914 -0.11870 -0.21783 3.12977 D10 1.23883 -0.00074 -0.10387 -0.12666 -0.23054 1.00829 D11 0.98131 -0.00002 -0.03672 -0.00248 -0.03919 0.94213 D12 2.97310 -0.00016 -0.04745 -0.00459 -0.05205 2.92105 D13 -1.17968 -0.00016 -0.04510 -0.00269 -0.04777 -1.22745 D14 3.13443 -0.00013 -0.03466 -0.00757 -0.04222 3.09220 D15 -1.15697 -0.00028 -0.04539 -0.00968 -0.05509 -1.21206 D16 0.97343 -0.00028 -0.04303 -0.00778 -0.05081 0.92262 D17 -1.14113 0.00017 -0.04335 -0.00196 -0.04531 -1.18644 D18 0.85066 0.00002 -0.05408 -0.00407 -0.05817 0.79249 D19 2.98106 0.00002 -0.05172 -0.00216 -0.05389 2.92717 D20 2.87542 -0.00007 0.08055 0.03723 0.11776 2.99318 D21 -0.31954 0.00041 0.05750 0.10189 0.15945 -0.16009 D22 0.71622 -0.00010 0.07201 0.03776 0.10973 0.82595 D23 -2.47874 0.00039 0.04896 0.10243 0.15142 -2.32733 D24 -1.27468 0.00035 0.07961 0.04533 0.12488 -1.14980 D25 1.81354 0.00084 0.05656 0.10999 0.16657 1.98011 D26 -3.08941 -0.00065 0.01708 -0.05441 -0.03727 -3.12668 D27 0.04146 -0.00009 0.00683 -0.01949 -0.01261 0.02884 D28 -0.00300 -0.00011 -0.00676 0.01266 0.00585 0.00285 D29 3.12786 0.00045 -0.01702 0.04758 0.03051 -3.12482 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.432245 0.001800 NO RMS Displacement 0.138029 0.001200 NO Predicted change in Energy=-6.609655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168982 4.099888 -2.230135 2 1 0 -0.858639 5.137804 -2.121339 3 1 0 -0.829117 3.590731 -3.127731 4 6 0 -1.927689 3.493056 -1.318360 5 1 0 -2.209185 2.452005 -1.475657 6 6 0 -2.418386 4.125990 -0.047024 7 1 0 -3.516941 4.182891 -0.053195 8 1 0 -2.062546 5.162940 0.001764 9 6 0 -1.966709 3.392165 1.232819 10 1 0 -0.872492 3.289792 1.215360 11 1 0 -2.173681 4.041867 2.098808 12 6 0 -2.583328 2.044961 1.508793 13 1 0 -2.128108 1.504156 2.340752 14 6 0 -3.602408 1.470101 0.870300 15 1 0 -3.976552 0.493861 1.164585 16 1 0 -4.102251 1.932342 0.022759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088769 0.000000 3 H 1.086475 1.845842 0.000000 4 C 1.332373 2.119632 2.119015 0.000000 5 H 2.089684 3.074800 2.435289 1.089848 0.000000 6 C 2.515485 2.785563 3.507568 1.502559 2.210651 7 H 3.202947 3.500807 4.126478 2.145282 2.594145 8 H 2.628671 2.440818 3.713075 2.132938 3.090864 9 C 3.623437 3.940235 4.510869 2.553471 2.877244 10 H 3.551845 3.814302 4.353721 2.752180 3.119328 11 H 4.444382 4.554125 5.415541 3.469689 3.912252 12 C 4.494740 5.071301 5.192689 3.243399 3.035228 13 H 5.343291 5.892810 5.995455 4.169531 3.933188 14 C 4.738148 5.470852 5.307774 3.418664 2.899779 15 H 5.692979 6.487286 6.157997 4.399775 3.732129 16 H 4.286941 5.039164 4.836243 2.993852 2.469615 6 7 8 9 10 6 C 0.000000 7 H 1.100045 0.000000 8 H 1.097392 1.754646 0.000000 9 C 1.542890 2.163862 2.158779 0.000000 10 H 2.163938 3.065936 2.529373 1.099134 0.000000 11 H 2.161377 2.540738 2.380493 1.102219 1.743327 12 C 2.603546 2.807522 3.502020 1.507097 2.136041 13 H 3.558054 3.851682 4.343025 2.195027 2.455927 14 C 3.049120 2.866945 4.094214 2.549757 3.298907 15 H 4.133792 3.911926 5.178404 3.527647 4.177918 16 H 2.766290 2.326656 3.820681 2.855848 3.700853 11 12 13 14 15 11 H 0.000000 12 C 2.122160 0.000000 13 H 2.549626 1.091720 0.000000 14 C 3.188177 1.332915 2.082535 0.000000 15 H 4.087966 2.113164 2.412636 1.086108 0.000000 16 H 3.532628 2.127934 3.074683 1.087122 1.840867 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 -2.635847 -0.380797 -0.288468 2 1 0 -3.216444 0.499981 -0.019106 3 1 0 -3.180510 -1.179135 -0.784881 4 6 0 -1.334741 -0.475741 -0.017679 5 1 0 -0.800368 -1.379461 -0.310091 6 6 0 -0.513373 0.592289 0.647413 7 1 0 -0.131065 0.228354 1.612551 8 1 0 -1.156415 1.450196 0.881427 9 6 0 0.675347 1.088154 -0.202040 10 1 0 0.300601 1.404689 -1.185639 11 1 0 1.071627 2.008803 0.256496 12 6 0 1.827708 0.136564 -0.396669 13 1 0 2.572631 0.474583 -1.119638 14 6 0 2.030584 -1.031420 0.212688 15 1 0 2.909841 -1.633794 0.003681 16 1 0 1.332035 -1.448508 0.933729 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2840098 1.9398016 1.7043923 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 217.7629450751 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= 0.999966 0.000916 0.004664 0.006752 Ang= 0.95 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) = -234.624272142 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000830880 0.001580390 -0.001187059 2 1 -0.000138480 -0.000489031 0.000592809 3 1 -0.000564560 -0.000317484 0.000273574 4 6 0.000416489 -0.002213060 -0.000680284 5 1 0.000370079 0.000399449 -0.000049408 6 6 -0.001177247 0.001881665 0.001743024 7 1 0.000287971 -0.000435713 -0.000110560 8 1 -0.000006979 -0.000806405 -0.000267268 9 6 0.000131065 0.002549640 0.000436938 10 1 -0.000220307 -0.000811079 -0.000208747 11 1 0.000001307 -0.000780935 -0.000595966 12 6 0.001210835 -0.001184870 0.000458419 13 1 -0.000629231 0.000557975 -0.000059355 14 6 -0.001021566 -0.000650755 -0.001866868 15 1 0.000357841 0.000293120 0.000588044 16 1 0.000151902 0.000427093 0.000932706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549640 RMS 0.000904937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625788 RMS 0.000433756 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.46D-04 DEPred=-6.61D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 2.4000D+00 2.0214D+00 Trust test= 8.26D-01 RLast= 6.74D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00156 0.00239 0.00289 0.01251 0.01556 Eigenvalues --- 0.02674 0.02682 0.02693 0.03001 0.03404 Eigenvalues --- 0.03828 0.05237 0.05418 0.09455 0.10046 Eigenvalues --- 0.12967 0.13362 0.15668 0.15998 0.16000 Eigenvalues --- 0.16000 0.16040 0.16185 0.21431 0.21984 Eigenvalues --- 0.22054 0.25148 0.28260 0.28497 0.31461 Eigenvalues --- 0.37007 0.37152 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37354 0.37804 Eigenvalues --- 0.54007 0.54877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.76282091D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00493 -0.00493 Iteration 1 RMS(Cart)= 0.06844150 RMS(Int)= 0.00168697 Iteration 2 RMS(Cart)= 0.00250180 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 -0.00045 -0.00001 -0.00191 -0.00191 2.05556 R2 2.05314 -0.00025 -0.00001 -0.00122 -0.00123 2.05191 R3 2.51782 0.00065 0.00000 0.00148 0.00148 2.51930 R4 2.05951 -0.00047 0.00000 -0.00162 -0.00162 2.05789 R5 2.83942 0.00163 -0.00003 0.00561 0.00558 2.84500 R6 2.07878 -0.00031 0.00000 -0.00143 -0.00143 2.07736 R7 2.07377 -0.00078 -0.00001 -0.00298 -0.00299 2.07078 R8 2.91564 -0.00046 0.00000 -0.00230 -0.00230 2.91334 R9 2.07706 -0.00014 0.00000 -0.00084 -0.00083 2.07623 R10 2.08289 -0.00093 -0.00001 -0.00375 -0.00376 2.07913 R11 2.84800 0.00048 0.00001 0.00209 0.00210 2.85010 R12 2.06305 -0.00058 -0.00001 -0.00231 -0.00232 2.06073 R13 2.51884 0.00053 0.00001 0.00144 0.00144 2.52029 R14 2.05245 -0.00023 -0.00001 -0.00121 -0.00122 2.05123 R15 2.05436 -0.00062 -0.00001 -0.00234 -0.00235 2.05201 A1 2.02654 0.00080 -0.00001 0.00602 0.00601 2.03255 A2 2.12717 -0.00034 0.00001 -0.00235 -0.00234 2.12483 A3 2.12945 -0.00046 0.00000 -0.00365 -0.00366 2.12580 A4 2.07530 0.00020 0.00000 0.00097 0.00095 2.07625 A5 2.18111 -0.00086 0.00002 -0.00463 -0.00462 2.17649 A6 2.02656 0.00067 -0.00002 0.00386 0.00383 2.03038 A7 1.92109 0.00010 0.00000 0.00028 0.00028 1.92137 A8 1.90684 -0.00031 -0.00001 -0.00385 -0.00386 1.90299 A9 1.98877 -0.00011 0.00000 -0.00281 -0.00281 1.98596 A10 1.84959 0.00018 -0.00003 0.00372 0.00369 1.85327 A11 1.89822 -0.00006 -0.00002 -0.00007 -0.00010 1.89812 A12 1.89401 0.00023 0.00005 0.00329 0.00333 1.89734 A13 1.89923 0.00025 0.00000 0.00184 0.00182 1.90105 A14 1.89273 0.00034 0.00001 0.00517 0.00517 1.89791 A15 2.04573 -0.00022 0.00005 -0.00288 -0.00284 2.04289 A16 1.82794 0.00018 -0.00006 0.00388 0.00381 1.83175 A17 1.90389 -0.00029 0.00000 -0.00472 -0.00472 1.89916 A18 1.88201 -0.00020 -0.00002 -0.00245 -0.00246 1.87955 A19 1.99518 0.00013 0.00000 0.00156 0.00153 1.99671 A20 2.22764 -0.00028 0.00002 -0.00285 -0.00286 2.22478 A21 2.06031 0.00015 -0.00001 0.00117 0.00113 2.06144 A22 2.11909 -0.00056 0.00001 -0.00403 -0.00407 2.11502 A23 2.14314 -0.00022 0.00001 -0.00168 -0.00172 2.14142 A24 2.02088 0.00079 -0.00002 0.00593 0.00586 2.02674 D1 -3.14049 0.00021 0.00003 0.00659 0.00663 -3.13386 D2 -0.02216 0.00034 0.00007 0.01750 0.01757 -0.00459 D3 0.00781 0.00014 0.00004 0.00402 0.00406 0.01188 D4 3.12615 0.00027 0.00007 0.01493 0.01500 3.14114 D5 2.03498 -0.00005 -0.00114 -0.06361 -0.06475 1.97023 D6 0.01085 -0.00014 -0.00110 -0.06602 -0.06713 -0.05628 D7 -2.11062 -0.00013 -0.00117 -0.06551 -0.06668 -2.17730 D8 -1.12929 0.00007 -0.00111 -0.05300 -0.05411 -1.18340 D9 3.12977 -0.00002 -0.00107 -0.05542 -0.05648 3.07328 D10 1.00829 -0.00001 -0.00114 -0.05490 -0.05604 0.95226 D11 0.94213 -0.00054 -0.00019 -0.07191 -0.07211 0.87002 D12 2.92105 -0.00003 -0.00026 -0.06375 -0.06400 2.85705 D13 -1.22745 -0.00019 -0.00024 -0.06486 -0.06509 -1.29255 D14 3.09220 -0.00054 -0.00021 -0.07356 -0.07378 3.01843 D15 -1.21206 -0.00003 -0.00027 -0.06540 -0.06567 -1.27773 D16 0.92262 -0.00018 -0.00025 -0.06651 -0.06677 0.85586 D17 -1.18644 -0.00023 -0.00022 -0.06748 -0.06770 -1.25414 D18 0.79249 0.00028 -0.00029 -0.05932 -0.05959 0.73289 D19 2.92717 0.00012 -0.00027 -0.06043 -0.06069 2.86648 D20 2.99318 0.00006 0.00058 -0.01366 -0.01308 2.98011 D21 -0.16009 -0.00032 0.00079 -0.02679 -0.02600 -0.18610 D22 0.82595 0.00014 0.00054 -0.00990 -0.00937 0.81658 D23 -2.32733 -0.00023 0.00075 -0.02304 -0.02230 -2.34962 D24 -1.14980 0.00018 0.00062 -0.01083 -0.01022 -1.16002 D25 1.98011 -0.00019 0.00082 -0.02396 -0.02314 1.95696 D26 -3.12668 0.00043 -0.00018 0.01028 0.01010 -3.11658 D27 0.02884 -0.00038 -0.00006 -0.00934 -0.00940 0.01944 D28 0.00285 0.00004 0.00003 -0.00328 -0.00325 -0.00040 D29 -3.12482 -0.00077 0.00015 -0.02290 -0.02275 3.13562 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.294220 0.001800 NO RMS Displacement 0.067797 0.001200 NO Predicted change in Energy=-1.125255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167269 4.145961 -2.249714 2 1 0 -0.945069 5.205936 -2.148250 3 1 0 -0.795354 3.657278 -3.145195 4 6 0 -1.863335 3.483624 -1.325535 5 1 0 -2.053490 2.421089 -1.469609 6 6 0 -2.408532 4.094308 -0.062052 7 1 0 -3.507289 4.108538 -0.093194 8 1 0 -2.090985 5.141568 -0.005391 9 6 0 -1.958413 3.370860 1.222770 10 1 0 -0.867549 3.242700 1.195950 11 1 0 -2.145716 4.029880 2.083650 12 6 0 -2.597692 2.037304 1.518820 13 1 0 -2.139615 1.491410 2.344253 14 6 0 -3.649527 1.488644 0.909463 15 1 0 -4.041529 0.526129 1.222719 16 1 0 -4.165646 1.969324 0.083814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087757 0.000000 3 H 1.085826 1.847879 0.000000 4 C 1.333157 2.118120 2.117051 0.000000 5 H 2.090247 3.073194 2.432829 1.088988 0.000000 6 C 2.515803 2.780227 3.507009 1.505511 2.215160 7 H 3.182400 3.463020 4.107668 2.147502 2.618307 8 H 2.623255 2.430866 3.706770 2.131521 3.089716 9 C 3.644837 3.969653 4.529223 2.552570 2.856573 10 H 3.574676 3.878656 4.361494 2.721676 3.030958 11 H 4.443970 4.553420 5.413236 3.464198 3.901584 12 C 4.549108 5.120428 5.256022 3.274366 3.061724 13 H 5.394129 5.950397 6.052443 4.184804 3.926483 14 C 4.816984 5.521047 5.411980 3.487927 3.012768 15 H 5.781206 6.546151 6.278568 4.470447 3.846011 16 H 4.378740 5.082311 4.963321 3.095158 2.660529 6 7 8 9 10 6 C 0.000000 7 H 1.099290 0.000000 8 H 1.095810 1.755214 0.000000 9 C 1.541672 2.162163 2.159019 0.000000 10 H 2.163893 3.062645 2.558459 1.098693 0.000000 11 H 2.162697 2.568796 2.367052 1.100229 1.743953 12 C 2.601192 2.777762 3.495200 1.508208 2.133218 13 H 3.554954 3.828974 4.341295 2.196108 2.450259 14 C 3.045225 2.808807 4.075520 2.549659 3.301240 15 H 4.129070 3.853660 5.158988 3.525885 4.177873 16 H 2.761211 2.245218 3.791478 2.851912 3.706181 11 12 13 14 15 11 H 0.000000 12 C 2.119828 0.000000 13 H 2.551819 1.090493 0.000000 14 C 3.177741 1.333679 2.082897 0.000000 15 H 4.075730 2.110922 2.409747 1.085463 0.000000 16 H 3.510748 2.126580 3.072912 1.085877 1.842640 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 -2.675672 -0.362025 -0.253147 2 1 0 -3.239587 0.485203 0.130804 3 1 0 -3.243377 -1.120685 -0.783398 4 6 0 -1.358150 -0.465158 -0.077629 5 1 0 -0.837631 -1.329379 -0.487602 6 6 0 -0.507967 0.545659 0.644867 7 1 0 -0.114354 0.111966 1.575146 8 1 0 -1.136093 1.392166 0.944341 9 6 0 0.672315 1.077461 -0.192315 10 1 0 0.297408 1.395716 -1.174805 11 1 0 1.053194 1.996545 0.277492 12 6 0 1.842497 0.148009 -0.395996 13 1 0 2.577959 0.501407 -1.119445 14 6 0 2.073752 -1.012299 0.219559 15 1 0 2.967120 -1.591834 0.009172 16 1 0 1.394711 -1.430988 0.956261 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5445786 1.8891498 1.6780020 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 217.3535082227 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= 3.44D-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= 0.999935 -0.011197 -0.001775 -0.000994 Ang= -1.30 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) = -234.624263702 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000038270 0.000028716 0.000062276 2 1 -0.000092679 0.000122646 0.000108861 3 1 0.000092277 -0.000197160 -0.000041762 4 6 -0.000131212 -0.000026958 -0.000254877 5 1 -0.000438722 -0.000354511 0.000176209 6 6 0.000060248 0.000101293 0.000686987 7 1 0.000085366 0.000205671 -0.000239703 8 1 -0.000078927 0.000149836 -0.000212085 9 6 0.000306978 0.000625945 0.000092269 10 1 0.000091455 -0.000122523 0.000041451 11 1 -0.000036947 0.000049455 0.000175635 12 6 -0.000309739 -0.000438689 -0.000518669 13 1 0.000074140 -0.000068784 0.000116219 14 6 0.000120692 0.000050756 -0.000030869 15 1 0.000035502 -0.000147950 0.000179864 16 1 0.000183297 0.000022258 -0.000341806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686987 RMS 0.000230462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843310 RMS 0.000280305 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= 8.44D-06 DEPred=-1.13D-04 R=-7.50D-02 Trust test=-7.50D-02 RLast= 2.56D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00240 0.00534 0.01240 0.01558 Eigenvalues --- 0.02641 0.02681 0.02713 0.02906 0.03401 Eigenvalues --- 0.04036 0.05213 0.05314 0.09380 0.09897 Eigenvalues --- 0.12972 0.13450 0.14906 0.15992 0.16000 Eigenvalues --- 0.16036 0.16118 0.16178 0.21180 0.22047 Eigenvalues --- 0.22311 0.25156 0.27876 0.28459 0.31395 Eigenvalues --- 0.36833 0.37159 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37288 0.37357 0.37878 Eigenvalues --- 0.53987 0.54824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.17089463D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49921 0.48719 0.01360 Iteration 1 RMS(Cart)= 0.04399601 RMS(Int)= 0.00058715 Iteration 2 RMS(Cart)= 0.00087870 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00011 0.00098 -0.00054 0.00044 2.05600 R2 2.05191 0.00015 0.00063 -0.00007 0.00056 2.05247 R3 2.51930 -0.00009 -0.00074 0.00042 -0.00032 2.51898 R4 2.05789 0.00040 0.00082 -0.00016 0.00066 2.05855 R5 2.84500 -0.00006 -0.00272 0.00379 0.00108 2.84608 R6 2.07736 -0.00008 0.00071 -0.00044 0.00027 2.07762 R7 2.07078 0.00011 0.00151 -0.00110 0.00042 2.07120 R8 2.91334 -0.00009 0.00117 -0.00110 0.00006 2.91340 R9 2.07623 0.00010 0.00041 0.00022 0.00062 2.07685 R10 2.07913 0.00017 0.00191 -0.00133 0.00057 2.07970 R11 2.85010 0.00035 -0.00107 0.00194 0.00087 2.85097 R12 2.06073 0.00015 0.00118 -0.00075 0.00042 2.06116 R13 2.52029 -0.00015 -0.00075 0.00023 -0.00052 2.51977 R14 2.05123 0.00017 0.00063 -0.00001 0.00062 2.05185 R15 2.05201 0.00018 0.00121 -0.00084 0.00037 2.05238 A1 2.03255 0.00018 -0.00298 0.00420 0.00122 2.03377 A2 2.12483 -0.00011 0.00114 -0.00190 -0.00076 2.12407 A3 2.12580 -0.00007 0.00184 -0.00230 -0.00046 2.12533 A4 2.07625 0.00030 -0.00047 0.00143 0.00096 2.07722 A5 2.17649 0.00018 0.00225 -0.00230 -0.00004 2.17645 A6 2.03038 -0.00048 -0.00186 0.00094 -0.00092 2.02947 A7 1.92137 -0.00024 -0.00014 -0.00207 -0.00220 1.91916 A8 1.90299 0.00043 0.00195 -0.00108 0.00088 1.90386 A9 1.98596 -0.00074 0.00140 -0.00228 -0.00089 1.98507 A10 1.85327 -0.00022 -0.00178 0.00164 -0.00014 1.85314 A11 1.89812 0.00050 0.00011 0.00113 0.00124 1.89936 A12 1.89734 0.00031 -0.00181 0.00300 0.00119 1.89853 A13 1.90105 0.00051 -0.00091 0.00102 0.00011 1.90116 A14 1.89791 0.00010 -0.00262 0.00405 0.00143 1.89934 A15 2.04289 -0.00084 0.00128 -0.00203 -0.00075 2.04214 A16 1.83175 -0.00010 -0.00175 0.00311 0.00138 1.83312 A17 1.89916 -0.00015 0.00235 -0.00610 -0.00375 1.89542 A18 1.87955 0.00055 0.00128 0.00057 0.00185 1.88140 A19 1.99671 -0.00003 -0.00076 -0.00044 -0.00120 1.99551 A20 2.22478 0.00003 0.00137 0.00017 0.00155 2.22633 A21 2.06144 0.00001 -0.00053 0.00000 -0.00052 2.06092 A22 2.11502 -0.00014 0.00202 -0.00330 -0.00126 2.11376 A23 2.14142 -0.00004 0.00084 -0.00078 0.00008 2.14150 A24 2.02674 0.00019 -0.00289 0.00402 0.00115 2.02788 D1 -3.13386 -0.00005 -0.00342 0.00298 -0.00044 -3.13430 D2 -0.00459 -0.00005 -0.00898 0.00999 0.00102 -0.00358 D3 0.01188 -0.00009 -0.00213 0.00019 -0.00195 0.00993 D4 3.14114 -0.00009 -0.00769 0.00720 -0.00048 3.14066 D5 1.97023 0.00005 0.03557 -0.00905 0.02652 1.99675 D6 -0.05628 0.00020 0.03666 -0.00924 0.02743 -0.02885 D7 -2.17730 -0.00001 0.03661 -0.01076 0.02585 -2.15145 D8 -1.18340 0.00005 0.03016 -0.00220 0.02796 -1.15544 D9 3.07328 0.00020 0.03125 -0.00238 0.02886 3.10214 D10 0.95226 0.00000 0.03120 -0.00391 0.02729 0.97955 D11 0.87002 0.00031 0.03664 0.00470 0.04135 0.91137 D12 2.85705 0.00051 0.03276 0.01104 0.04379 2.90085 D13 -1.29255 0.00072 0.03325 0.01364 0.04689 -1.24566 D14 3.01843 -0.00014 0.03752 0.00129 0.03881 3.05724 D15 -1.27773 0.00006 0.03364 0.00762 0.04126 -1.23647 D16 0.85586 0.00027 0.03413 0.01023 0.04435 0.90021 D17 -1.25414 0.00004 0.03452 0.00543 0.03996 -1.21419 D18 0.73289 0.00024 0.03064 0.01176 0.04240 0.77529 D19 2.86648 0.00044 0.03113 0.01437 0.04549 2.91197 D20 2.98011 0.00014 0.00495 0.02517 0.03011 3.01022 D21 -0.18610 0.00028 0.01085 0.01178 0.02264 -0.16346 D22 0.81658 0.00021 0.00320 0.03048 0.03368 0.85026 D23 -2.34962 0.00035 0.00911 0.01710 0.02620 -2.32342 D24 -1.16002 0.00012 0.00342 0.02957 0.03299 -1.12703 D25 1.95696 0.00026 0.00932 0.01619 0.02551 1.98247 D26 -3.11658 -0.00005 -0.00455 0.01264 0.00809 -3.10849 D27 0.01944 0.00020 0.00488 -0.00188 0.00300 0.02244 D28 -0.00040 0.00010 0.00155 -0.00118 0.00036 -0.00004 D29 3.13562 0.00035 0.01098 -0.01570 -0.00473 3.13090 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.171148 0.001800 NO RMS Displacement 0.044244 0.001200 NO Predicted change in Energy=-8.339313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175828 4.117061 -2.240320 2 1 0 -0.901598 5.164539 -2.133967 3 1 0 -0.830679 3.614106 -3.138969 4 6 0 -1.900261 3.485394 -1.316715 5 1 0 -2.144058 2.434012 -1.464410 6 6 0 -2.411320 4.116630 -0.048394 7 1 0 -3.509803 4.158637 -0.066264 8 1 0 -2.066717 5.156012 -0.001320 9 6 0 -1.962178 3.386361 1.232946 10 1 0 -0.869929 3.266551 1.210756 11 1 0 -2.160580 4.035123 2.099499 12 6 0 -2.588170 2.042044 1.510477 13 1 0 -2.148664 1.506977 2.353211 14 6 0 -3.613162 1.475536 0.872963 15 1 0 -4.001080 0.509542 1.181694 16 1 0 -4.112982 1.946027 0.031312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087990 0.000000 3 H 1.086122 1.849027 0.000000 4 C 1.332986 2.117724 2.116880 0.000000 5 H 2.090971 3.073726 2.433461 1.089337 0.000000 6 C 2.516144 2.779747 3.507508 1.506080 2.215340 7 H 3.189936 3.477064 4.112874 2.146511 2.606607 8 H 2.624161 2.430177 3.708113 2.132823 3.091261 9 C 3.635361 3.952576 4.521703 2.552335 2.866318 10 H 3.567473 3.845846 4.363764 2.738172 3.077830 11 H 4.450897 4.558822 5.421018 3.469941 3.907081 12 C 4.513190 5.086892 5.213204 3.247998 3.033286 13 H 5.372102 5.921799 6.028359 4.176625 3.928568 14 C 4.755080 5.477495 5.330224 3.430488 2.922371 15 H 5.718953 6.501492 6.193375 4.417147 3.762178 16 H 4.301230 5.035896 4.858671 3.013796 2.520313 6 7 8 9 10 6 C 0.000000 7 H 1.099432 0.000000 8 H 1.096030 1.755412 0.000000 9 C 1.541705 2.163216 2.160094 0.000000 10 H 2.164250 3.065213 2.543912 1.099024 0.000000 11 H 2.164015 2.554641 2.382990 1.100532 1.745379 12 C 2.601011 2.795619 3.500605 1.508667 2.131103 13 H 3.556260 3.838992 4.343499 2.195872 2.456922 14 C 3.044454 2.844619 4.086779 2.550801 3.293503 15 H 4.129350 3.887756 5.170199 3.526448 4.172055 16 H 2.759261 2.295427 3.806871 2.853847 3.694897 11 12 13 14 15 11 H 0.000000 12 C 2.121826 0.000000 13 H 2.540873 1.090717 0.000000 14 C 3.188397 1.333403 2.082517 0.000000 15 H 4.081609 2.110207 2.408064 1.085790 0.000000 16 H 3.528965 2.126546 3.072869 1.086074 1.843743 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 -2.649433 -0.375922 -0.271238 2 1 0 -3.222735 0.494435 0.041056 3 1 0 -3.200838 -1.165077 -0.774079 4 6 0 -1.339039 -0.469394 -0.045442 5 1 0 -0.806739 -1.357823 -0.383090 6 6 0 -0.510426 0.582986 0.643162 7 1 0 -0.128234 0.194399 1.597981 8 1 0 -1.151378 1.435619 0.895113 9 6 0 0.677680 1.087326 -0.199987 10 1 0 0.308208 1.395718 -1.188034 11 1 0 1.072275 2.007404 0.257092 12 6 0 1.832906 0.136497 -0.393516 13 1 0 2.588260 0.484718 -1.099099 14 6 0 2.034869 -1.031942 0.216340 15 1 0 2.924657 -1.621798 0.018131 16 1 0 1.337188 -1.444898 0.939019 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3561667 1.9279836 1.6968736 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 217.6740680941 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= 3.42D-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= 0.999963 0.008382 0.001580 0.001396 Ang= 0.99 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) = -234.624343295 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000207330 0.000103041 -0.000076694 2 1 -0.000085873 -0.000022507 -0.000020054 3 1 0.000039976 -0.000006696 0.000080323 4 6 -0.000315220 -0.000047822 -0.000144215 5 1 0.000014909 0.000122542 0.000060914 6 6 0.000112556 -0.000220587 0.000293435 7 1 0.000040204 -0.000079011 -0.000021249 8 1 0.000018329 -0.000030727 -0.000054105 9 6 0.000412192 0.000048319 -0.000270872 10 1 0.000032397 0.000149978 -0.000014882 11 1 -0.000045259 -0.000139067 -0.000041811 12 6 -0.000549957 0.000372887 0.000479324 13 1 0.000223944 -0.000116860 -0.000136398 14 6 -0.000430043 -0.000025962 0.000119863 15 1 0.000166214 -0.000065169 -0.000142855 16 1 0.000158301 -0.000042360 -0.000110725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549957 RMS 0.000189008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304593 RMS 0.000098602 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.96D-05 DEPred=-8.34D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.6998D+00 4.8445D-01 Trust test= 9.54D-01 RLast= 1.61D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00237 0.00602 0.01265 0.01642 Eigenvalues --- 0.02672 0.02686 0.02723 0.03254 0.03698 Eigenvalues --- 0.04012 0.05094 0.05271 0.09176 0.09882 Eigenvalues --- 0.12968 0.13687 0.14390 0.15988 0.16000 Eigenvalues --- 0.16038 0.16096 0.16172 0.21063 0.22023 Eigenvalues --- 0.22557 0.24779 0.27692 0.28472 0.31356 Eigenvalues --- 0.36724 0.37159 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37308 0.37373 0.37863 Eigenvalues --- 0.53969 0.54749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.50546165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71471 0.12680 0.16491 -0.00642 Iteration 1 RMS(Cart)= 0.00384125 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 -0.00005 0.00017 -0.00027 -0.00010 2.05590 R2 2.05247 -0.00005 0.00003 -0.00014 -0.00011 2.05236 R3 2.51898 0.00013 -0.00014 0.00041 0.00027 2.51924 R4 2.05855 -0.00013 0.00007 -0.00034 -0.00027 2.05828 R5 2.84608 -0.00002 -0.00123 0.00136 0.00013 2.84621 R6 2.07762 -0.00004 0.00015 -0.00030 -0.00015 2.07748 R7 2.07120 -0.00003 0.00035 -0.00044 -0.00009 2.07110 R8 2.91340 -0.00019 0.00034 -0.00083 -0.00049 2.91291 R9 2.07685 0.00002 -0.00004 0.00002 -0.00002 2.07683 R10 2.07970 -0.00011 0.00042 -0.00065 -0.00023 2.07948 R11 2.85097 0.00011 -0.00057 0.00099 0.00042 2.85139 R12 2.06116 0.00004 0.00024 -0.00018 0.00006 2.06122 R13 2.51977 0.00020 -0.00007 0.00041 0.00034 2.52011 R14 2.05185 -0.00004 0.00001 -0.00009 -0.00008 2.05176 R15 2.05238 -0.00001 0.00025 -0.00028 -0.00003 2.05236 A1 2.03377 0.00002 -0.00131 0.00152 0.00021 2.03398 A2 2.12407 -0.00002 0.00060 -0.00078 -0.00018 2.12390 A3 2.12533 0.00000 0.00071 -0.00074 -0.00003 2.12530 A4 2.07722 0.00008 -0.00043 0.00080 0.00037 2.07759 A5 2.17645 -0.00006 0.00077 -0.00105 -0.00028 2.17618 A6 2.02947 -0.00001 -0.00037 0.00023 -0.00014 2.02933 A7 1.91916 -0.00007 0.00058 -0.00085 -0.00026 1.91890 A8 1.90386 -0.00012 0.00035 -0.00100 -0.00065 1.90321 A9 1.98507 0.00021 0.00070 -0.00009 0.00061 1.98569 A10 1.85314 0.00006 -0.00058 0.00078 0.00020 1.85334 A11 1.89936 -0.00007 -0.00037 0.00044 0.00008 1.89944 A12 1.89853 -0.00002 -0.00080 0.00080 0.00000 1.89854 A13 1.90116 -0.00005 -0.00032 0.00062 0.00031 1.90147 A14 1.89934 0.00011 -0.00122 0.00109 -0.00013 1.89921 A15 2.04214 -0.00015 0.00073 -0.00149 -0.00076 2.04138 A16 1.83312 -0.00002 -0.00107 0.00112 0.00005 1.83317 A17 1.89542 0.00022 0.00182 -0.00022 0.00161 1.89703 A18 1.88140 -0.00009 -0.00016 -0.00085 -0.00101 1.88039 A19 1.99551 -0.00004 0.00010 -0.00016 -0.00007 1.99544 A20 2.22633 0.00001 0.00004 -0.00002 0.00002 2.22635 A21 2.06092 0.00004 -0.00005 0.00031 0.00026 2.06118 A22 2.11376 0.00002 0.00102 -0.00096 0.00006 2.11382 A23 2.14150 -0.00007 0.00026 -0.00062 -0.00036 2.14114 A24 2.02788 0.00005 -0.00128 0.00161 0.00034 2.02823 D1 -3.13430 -0.00003 -0.00088 0.00113 0.00025 -3.13405 D2 -0.00358 -0.00010 -0.00299 -0.00098 -0.00397 -0.00755 D3 0.00993 -0.00003 -0.00004 0.00018 0.00013 0.01007 D4 3.14066 -0.00010 -0.00215 -0.00194 -0.00409 3.13657 D5 1.99675 0.00003 0.00121 0.00686 0.00807 2.00482 D6 -0.02885 0.00007 0.00138 0.00697 0.00835 -0.02050 D7 -2.15145 0.00004 0.00167 0.00673 0.00841 -2.14304 D8 -1.15544 -0.00004 -0.00085 0.00480 0.00395 -1.15148 D9 3.10214 0.00000 -0.00068 0.00491 0.00423 3.10638 D10 0.97955 -0.00003 -0.00038 0.00467 0.00429 0.98384 D11 0.91137 0.00001 -0.00062 -0.00327 -0.00389 0.90748 D12 2.90085 0.00002 -0.00268 -0.00105 -0.00374 2.89711 D13 -1.24566 -0.00013 -0.00337 -0.00238 -0.00575 -1.25140 D14 3.05724 0.00002 0.00035 -0.00410 -0.00375 3.05349 D15 -1.23647 0.00003 -0.00172 -0.00188 -0.00360 -1.24007 D16 0.90021 -0.00012 -0.00240 -0.00321 -0.00561 0.89461 D17 -1.21419 0.00004 -0.00096 -0.00251 -0.00347 -1.21765 D18 0.77529 0.00005 -0.00302 -0.00029 -0.00332 0.77197 D19 2.91197 -0.00010 -0.00371 -0.00162 -0.00533 2.90665 D20 3.01022 -0.00010 -0.00576 0.00023 -0.00553 3.00469 D21 -0.16346 0.00011 -0.00131 0.00524 0.00392 -0.15954 D22 0.85026 -0.00010 -0.00742 0.00069 -0.00672 0.84354 D23 -2.32342 0.00010 -0.00297 0.00570 0.00273 -2.32069 D24 -1.12703 -0.00014 -0.00699 -0.00007 -0.00706 -1.13409 D25 1.98247 0.00007 -0.00254 0.00493 0.00239 1.98486 D26 -3.10849 -0.00030 -0.00415 -0.00530 -0.00945 -3.11794 D27 0.02244 0.00006 0.00055 -0.00162 -0.00107 0.02137 D28 -0.00004 -0.00009 0.00045 -0.00014 0.00031 0.00027 D29 3.13090 0.00027 0.00515 0.00354 0.00869 3.13958 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010503 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in Energy=-6.390585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173271 4.117644 -2.238586 2 1 0 -0.898002 5.164518 -2.129557 3 1 0 -0.825121 3.615313 -3.136356 4 6 0 -1.902544 3.485802 -1.318715 5 1 0 -2.147294 2.435059 -1.468314 6 6 0 -2.413604 4.115186 -0.049394 7 1 0 -3.512128 4.154435 -0.066173 8 1 0 -2.071363 5.155325 -0.002967 9 6 0 -1.961322 3.386366 1.231356 10 1 0 -0.869232 3.265747 1.206515 11 1 0 -2.157069 4.036277 2.097499 12 6 0 -2.589833 2.043766 1.512684 13 1 0 -2.145183 1.506272 2.351209 14 6 0 -3.615893 1.477171 0.876593 15 1 0 -3.999986 0.508806 1.182514 16 1 0 -4.115165 1.946867 0.034193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087936 0.000000 3 H 1.086064 1.849051 0.000000 4 C 1.333127 2.117701 2.116940 0.000000 5 H 2.091204 3.073747 2.433825 1.089194 0.000000 6 C 2.516147 2.779429 3.507491 1.506149 2.215194 7 H 3.192332 3.480154 4.115420 2.146320 2.604808 8 H 2.623232 2.428836 3.707140 2.132370 3.090770 9 C 3.632670 3.948191 4.518880 2.552685 2.868412 10 H 3.561866 3.838689 4.357140 2.737324 3.078668 11 H 4.447034 4.552602 5.417060 3.469629 3.908838 12 C 4.514382 5.085991 5.215127 3.250947 3.038964 13 H 5.369367 5.917389 6.025280 4.176811 3.930828 14 C 4.758450 5.479088 5.335150 3.433590 2.927956 15 H 5.719961 6.501367 6.195385 4.417908 3.764280 16 H 4.304944 5.038375 4.864204 3.015688 2.523564 6 7 8 9 10 6 C 0.000000 7 H 1.099353 0.000000 8 H 1.095981 1.755443 0.000000 9 C 1.541446 2.162987 2.159833 0.000000 10 H 2.164241 3.065029 2.545284 1.099012 0.000000 11 H 2.163605 2.555704 2.381506 1.100411 1.745306 12 C 2.600370 2.792551 3.499687 1.508889 2.132474 13 H 3.555471 3.837322 4.343177 2.196049 2.456447 14 C 3.043366 2.840303 4.085097 2.551174 3.294238 15 H 4.127975 3.884306 5.168665 3.526880 4.171681 16 H 2.757517 2.290651 3.804301 2.853839 3.694573 11 12 13 14 15 11 H 0.000000 12 C 2.121177 0.000000 13 H 2.542722 1.090751 0.000000 14 C 3.188699 1.333583 2.082865 0.000000 15 H 4.083698 2.110367 2.408543 1.085746 0.000000 16 H 3.529448 2.126491 3.073031 1.086060 1.843890 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 -2.649829 -0.373632 -0.272676 2 1 0 -3.221105 0.497749 0.040283 3 1 0 -3.202254 -1.159854 -0.778857 4 6 0 -1.340165 -0.471610 -0.043753 5 1 0 -0.809369 -1.360470 -0.382170 6 6 0 -0.509516 0.579045 0.645182 7 1 0 -0.124284 0.187599 1.597517 8 1 0 -1.150431 1.430306 0.901613 9 6 0 0.675494 1.086913 -0.199731 10 1 0 0.303733 1.394766 -1.187074 11 1 0 1.068324 2.007696 0.257160 12 6 0 1.833701 0.139319 -0.393037 13 1 0 2.584601 0.486552 -1.103892 14 6 0 2.037842 -1.029751 0.215276 15 1 0 2.925240 -1.621060 0.011014 16 1 0 1.340384 -1.444987 0.936843 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3646632 1.9263280 1.6965961 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 217.6648279388 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= 3.42D-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 -0.000888 -0.000192 -0.000215 Ang= -0.11 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) = -234.624349174 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000035873 -0.000009674 0.000031936 2 1 -0.000037033 -0.000005094 -0.000006572 3 1 -0.000014517 0.000006413 0.000006945 4 6 0.000024026 -0.000001096 0.000021570 5 1 -0.000020872 0.000023242 -0.000002058 6 6 0.000008425 -0.000004420 0.000020973 7 1 0.000009690 -0.000016171 0.000023570 8 1 0.000013034 0.000009098 -0.000032182 9 6 0.000015324 0.000007761 -0.000045595 10 1 -0.000029854 -0.000000031 -0.000001868 11 1 0.000001703 0.000004972 -0.000004076 12 6 -0.000032834 -0.000022344 -0.000045802 13 1 -0.000003575 0.000001525 0.000026335 14 6 0.000023103 -0.000038668 -0.000015346 15 1 0.000001132 0.000029813 0.000011820 16 1 0.000006374 0.000014672 0.000010350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045802 RMS 0.000020539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057300 RMS 0.000017858 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 5 6 7 8 DE= -5.88D-06 DEPred=-6.39D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.6998D+00 8.4263D-02 Trust test= 9.20D-01 RLast= 2.81D-02 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00231 0.00607 0.01277 0.01664 Eigenvalues --- 0.02652 0.02690 0.02729 0.03363 0.03743 Eigenvalues --- 0.04008 0.05026 0.05259 0.09117 0.09858 Eigenvalues --- 0.12992 0.13671 0.14157 0.15994 0.15999 Eigenvalues --- 0.16010 0.16098 0.16174 0.20960 0.22023 Eigenvalues --- 0.22544 0.24789 0.27652 0.28264 0.31336 Eigenvalues --- 0.36691 0.37158 0.37211 0.37230 0.37230 Eigenvalues --- 0.37231 0.37238 0.37316 0.37358 0.37828 Eigenvalues --- 0.53984 0.54920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.29776273D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98032 0.03882 -0.01208 0.00090 -0.00796 Iteration 1 RMS(Cart)= 0.00169980 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05590 -0.00002 -0.00001 -0.00002 -0.00004 2.05586 R2 2.05236 -0.00001 0.00000 -0.00002 -0.00003 2.05234 R3 2.51924 -0.00003 0.00000 -0.00007 -0.00007 2.51917 R4 2.05828 -0.00002 0.00000 -0.00005 -0.00005 2.05823 R5 2.84621 -0.00005 0.00001 -0.00018 -0.00017 2.84604 R6 2.07748 -0.00001 0.00000 0.00001 0.00001 2.07748 R7 2.07110 0.00001 -0.00002 0.00006 0.00004 2.07114 R8 2.91291 -0.00006 -0.00001 -0.00024 -0.00026 2.91265 R9 2.07683 -0.00003 0.00001 -0.00004 -0.00003 2.07680 R10 2.07948 0.00000 -0.00002 0.00002 -0.00001 2.07947 R11 2.85139 0.00001 0.00004 0.00000 0.00004 2.85142 R12 2.06122 0.00002 -0.00002 0.00008 0.00006 2.06128 R13 2.52011 -0.00003 0.00001 -0.00007 -0.00006 2.52005 R14 2.05176 -0.00002 -0.00001 -0.00005 -0.00005 2.05171 R15 2.05236 -0.00001 -0.00003 0.00001 -0.00002 2.05234 A1 2.03398 0.00001 0.00005 0.00005 0.00009 2.03408 A2 2.12390 -0.00001 -0.00001 -0.00009 -0.00010 2.12380 A3 2.12530 0.00000 -0.00004 0.00004 0.00000 2.12531 A4 2.07759 0.00002 0.00001 0.00011 0.00013 2.07772 A5 2.17618 -0.00003 0.00001 -0.00011 -0.00010 2.17608 A6 2.02933 0.00000 -0.00002 0.00000 -0.00001 2.02931 A7 1.91890 0.00002 -0.00004 0.00011 0.00007 1.91897 A8 1.90321 -0.00002 -0.00001 -0.00025 -0.00026 1.90295 A9 1.98569 -0.00001 -0.00004 0.00003 -0.00001 1.98568 A10 1.85334 0.00001 -0.00002 0.00017 0.00015 1.85348 A11 1.89944 -0.00003 -0.00002 -0.00026 -0.00028 1.89916 A12 1.89854 0.00004 0.00013 0.00022 0.00035 1.89889 A13 1.90147 0.00001 0.00001 0.00014 0.00014 1.90161 A14 1.89921 -0.00001 0.00008 -0.00017 -0.00009 1.89913 A15 2.04138 -0.00001 0.00006 -0.00006 0.00000 2.04138 A16 1.83317 0.00000 -0.00004 0.00004 0.00000 1.83317 A17 1.89703 0.00000 -0.00013 0.00019 0.00006 1.89708 A18 1.88039 0.00001 0.00001 -0.00013 -0.00012 1.88027 A19 1.99544 0.00000 -0.00001 -0.00010 -0.00012 1.99533 A20 2.22635 0.00000 0.00004 0.00006 0.00010 2.22645 A21 2.06118 0.00000 -0.00003 0.00004 0.00001 2.06120 A22 2.11382 0.00000 -0.00004 0.00000 -0.00004 2.11377 A23 2.14114 -0.00002 0.00001 -0.00010 -0.00009 2.14105 A24 2.02823 0.00002 0.00003 0.00010 0.00013 2.02836 D1 -3.13405 -0.00003 0.00009 -0.00145 -0.00136 -3.13541 D2 -0.00755 -0.00002 0.00033 -0.00097 -0.00064 -0.00819 D3 0.01007 0.00000 0.00005 -0.00006 -0.00002 0.01005 D4 3.13657 0.00001 0.00028 0.00042 0.00070 3.13727 D5 2.00482 0.00000 -0.00195 0.00077 -0.00118 2.00364 D6 -0.02050 0.00000 -0.00190 0.00065 -0.00124 -0.02174 D7 -2.14304 -0.00002 -0.00203 0.00053 -0.00149 -2.14454 D8 -1.15148 0.00001 -0.00172 0.00124 -0.00048 -1.15196 D9 3.10638 0.00001 -0.00166 0.00113 -0.00054 3.10584 D10 0.98384 -0.00001 -0.00179 0.00100 -0.00079 0.98304 D11 0.90748 0.00000 0.00005 -0.00074 -0.00069 0.90679 D12 2.89711 0.00000 0.00005 -0.00071 -0.00066 2.89645 D13 -1.25140 0.00000 0.00017 -0.00106 -0.00089 -1.25229 D14 3.05349 0.00000 -0.00004 -0.00077 -0.00081 3.05268 D15 -1.24007 0.00000 -0.00004 -0.00074 -0.00079 -1.24085 D16 0.89461 0.00000 0.00008 -0.00110 -0.00101 0.89359 D17 -1.21765 0.00001 -0.00001 -0.00059 -0.00060 -1.21825 D18 0.77197 0.00001 -0.00001 -0.00057 -0.00057 0.77140 D19 2.90665 0.00001 0.00012 -0.00092 -0.00080 2.90585 D20 3.00469 0.00002 0.00153 0.00180 0.00334 3.00803 D21 -0.15954 0.00001 0.00144 0.00173 0.00317 -0.15637 D22 0.84354 0.00001 0.00158 0.00151 0.00309 0.84663 D23 -2.32069 0.00001 0.00150 0.00143 0.00293 -2.31776 D24 -1.13409 0.00001 0.00169 0.00143 0.00313 -1.13097 D25 1.98486 0.00000 0.00160 0.00136 0.00296 1.98782 D26 -3.11794 0.00002 0.00012 0.00034 0.00046 -3.11749 D27 0.02137 0.00000 -0.00009 -0.00006 -0.00015 0.02122 D28 0.00027 0.00001 0.00002 0.00026 0.00028 0.00055 D29 3.13958 -0.00001 -0.00018 -0.00014 -0.00032 3.13926 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005755 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-1.799314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173992 4.117971 -2.238834 2 1 0 -0.900283 5.165303 -2.130482 3 1 0 -0.826411 3.615901 -3.136953 4 6 0 -1.902048 3.485687 -1.318358 5 1 0 -2.146450 2.434851 -1.467692 6 6 0 -2.412895 4.115041 -0.049043 7 1 0 -3.511424 4.154345 -0.065607 8 1 0 -2.070431 5.155139 -0.002881 9 6 0 -1.960853 3.386007 1.231506 10 1 0 -0.868896 3.264377 1.206452 11 1 0 -2.155813 4.036215 2.097599 12 6 0 -2.590626 2.044075 1.513304 13 1 0 -2.148229 1.507772 2.353823 14 6 0 -3.615375 1.476895 0.875688 15 1 0 -4.000770 0.509355 1.182479 16 1 0 -4.112515 1.945618 0.031497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087917 0.000000 3 H 1.086051 1.849077 0.000000 4 C 1.333088 2.117590 2.116894 0.000000 5 H 2.091225 3.073693 2.433889 1.089169 0.000000 6 C 2.515964 2.779107 3.507316 1.506059 2.215084 7 H 3.191837 3.479052 4.114898 2.146295 2.604929 8 H 2.622747 2.428175 3.706649 2.132112 3.090536 9 C 3.632929 3.948882 4.519209 2.552489 2.867893 10 H 3.562541 3.840526 4.357814 2.736977 3.077548 11 H 4.446943 4.552787 5.417058 3.469328 3.908421 12 C 4.515133 5.086895 5.216128 3.251260 3.039134 13 H 5.371664 5.919789 6.028270 4.178237 3.932360 14 C 4.757717 5.478424 5.334319 3.432866 2.926918 15 H 5.719979 6.501276 6.195538 4.417847 3.764232 16 H 4.302143 5.035769 4.860804 3.013319 2.520383 6 7 8 9 10 6 C 0.000000 7 H 1.099356 0.000000 8 H 1.096000 1.755558 0.000000 9 C 1.541311 2.162664 2.159988 0.000000 10 H 2.164216 3.064821 2.545811 1.098996 0.000000 11 H 2.163418 2.555600 2.381449 1.100408 1.745289 12 C 2.600272 2.791786 3.499734 1.508908 2.132522 13 H 3.555512 3.836182 4.343201 2.196013 2.457400 14 C 3.043172 2.839996 4.085120 2.551226 3.293576 15 H 4.127828 3.883701 5.168616 3.526867 4.171254 16 H 2.757099 2.291117 3.804250 2.853838 3.693333 11 12 13 14 15 11 H 0.000000 12 C 2.121105 0.000000 13 H 2.541404 1.090783 0.000000 14 C 3.189593 1.333551 2.082872 0.000000 15 H 4.084122 2.110289 2.408484 1.085719 0.000000 16 H 3.531014 2.126404 3.073000 1.086051 1.843935 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 -2.649930 -0.373533 -0.272238 2 1 0 -3.221317 0.497150 0.042388 3 1 0 -3.202557 -1.159871 -0.777987 4 6 0 -1.340081 -0.471147 -0.044445 5 1 0 -0.809217 -1.359773 -0.383294 6 6 0 -0.509485 0.579356 0.644586 7 1 0 -0.124295 0.187885 1.596932 8 1 0 -1.150606 1.430530 0.900871 9 6 0 0.675754 1.086871 -0.199971 10 1 0 0.304587 1.394067 -1.187725 11 1 0 1.068127 2.007992 0.256621 12 6 0 1.834371 0.139461 -0.391875 13 1 0 2.587162 0.487978 -1.100148 14 6 0 2.036941 -1.030620 0.214946 15 1 0 2.925030 -1.621364 0.012201 16 1 0 1.337671 -1.446915 0.934131 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3661485 1.9266018 1.6964483 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 217.6726030857 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= 3.42D-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 -0.000056 0.000059 0.000079 Ang= -0.01 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) = -234.624349319 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 -0.000007749 0.000007185 -0.000029200 2 1 0.000010207 -0.000005749 0.000008080 3 1 0.000007127 0.000002985 0.000006883 4 6 -0.000025496 -0.000014111 -0.000006290 5 1 0.000014865 -0.000001998 -0.000002259 6 6 -0.000005862 0.000014139 0.000001549 7 1 0.000007745 -0.000001149 0.000007440 8 1 -0.000000622 -0.000002420 0.000001647 9 6 0.000003567 0.000005256 0.000011578 10 1 -0.000010495 -0.000003960 0.000003639 11 1 0.000005707 -0.000003223 0.000002830 12 6 0.000012614 0.000001549 -0.000003151 13 1 -0.000000832 0.000003401 0.000001551 14 6 -0.000010564 -0.000010996 -0.000007786 15 1 0.000000887 0.000006359 -0.000002282 16 1 -0.000001099 0.000002733 0.000005772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029200 RMS 0.000008764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024276 RMS 0.000006234 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 5 6 7 8 9 DE= -1.46D-07 DEPred=-1.80D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 8.56D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00228 0.00604 0.01353 0.01664 Eigenvalues --- 0.02646 0.02722 0.03092 0.03390 0.03753 Eigenvalues --- 0.04009 0.05062 0.05259 0.09156 0.09917 Eigenvalues --- 0.12544 0.13670 0.14218 0.15938 0.16000 Eigenvalues --- 0.16023 0.16168 0.16214 0.20836 0.22009 Eigenvalues --- 0.22546 0.24829 0.27670 0.29104 0.31323 Eigenvalues --- 0.36711 0.36988 0.37160 0.37229 0.37230 Eigenvalues --- 0.37232 0.37239 0.37304 0.37335 0.37749 Eigenvalues --- 0.54058 0.55257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.36746521D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83326 0.17730 -0.00048 -0.00427 -0.00581 Iteration 1 RMS(Cart)= 0.00016616 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00000 0.00000 -0.00001 -0.00001 2.05586 R2 2.05234 0.00000 0.00000 -0.00001 -0.00001 2.05232 R3 2.51917 0.00002 0.00002 0.00000 0.00002 2.51919 R4 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 R5 2.84604 0.00002 0.00007 -0.00001 0.00007 2.84611 R6 2.07748 -0.00001 -0.00001 -0.00001 -0.00002 2.07746 R7 2.07114 0.00000 -0.00002 0.00001 -0.00001 2.07113 R8 2.91265 0.00001 0.00002 -0.00001 0.00001 2.91267 R9 2.07680 -0.00001 0.00001 -0.00004 -0.00003 2.07677 R10 2.07947 0.00000 -0.00002 0.00001 0.00000 2.07947 R11 2.85142 0.00000 0.00002 -0.00002 0.00000 2.85142 R12 2.06128 0.00000 -0.00002 0.00002 0.00000 2.06128 R13 2.52005 0.00001 0.00002 0.00000 0.00001 2.52006 R14 2.05171 -0.00001 0.00001 -0.00003 -0.00002 2.05169 R15 2.05234 0.00000 -0.00001 0.00000 -0.00001 2.05233 A1 2.03408 0.00000 0.00003 -0.00002 0.00001 2.03409 A2 2.12380 -0.00001 -0.00001 -0.00003 -0.00004 2.12376 A3 2.12531 0.00001 -0.00003 0.00006 0.00003 2.12534 A4 2.07772 -0.00001 0.00000 -0.00003 -0.00003 2.07769 A5 2.17608 -0.00001 -0.00001 -0.00003 -0.00004 2.17603 A6 2.02931 0.00001 0.00001 0.00005 0.00006 2.02938 A7 1.91897 0.00000 -0.00003 0.00006 0.00003 1.91900 A8 1.90295 0.00000 0.00002 -0.00003 -0.00001 1.90294 A9 1.98568 0.00000 -0.00002 0.00002 0.00001 1.98568 A10 1.85348 0.00000 0.00000 0.00001 0.00001 1.85350 A11 1.89916 -0.00001 0.00006 -0.00012 -0.00006 1.89910 A12 1.89889 0.00000 -0.00003 0.00005 0.00002 1.89891 A13 1.90161 0.00001 -0.00001 0.00003 0.00002 1.90163 A14 1.89913 0.00001 0.00006 0.00000 0.00006 1.89919 A15 2.04138 -0.00001 -0.00003 0.00000 -0.00004 2.04134 A16 1.83317 0.00000 0.00004 -0.00005 -0.00001 1.83316 A17 1.89708 0.00000 -0.00006 0.00001 -0.00005 1.89703 A18 1.88027 0.00000 0.00001 0.00000 0.00002 1.88029 A19 1.99533 0.00000 0.00002 -0.00003 -0.00001 1.99531 A20 2.22645 0.00000 -0.00002 0.00001 0.00000 2.22645 A21 2.06120 0.00000 0.00000 0.00002 0.00002 2.06121 A22 2.11377 0.00000 -0.00003 0.00003 0.00000 2.11377 A23 2.14105 0.00000 0.00000 -0.00002 -0.00002 2.14103 A24 2.02836 0.00000 0.00003 0.00000 0.00002 2.02838 D1 -3.13541 0.00002 0.00026 0.00029 0.00056 -3.13486 D2 -0.00819 0.00001 0.00018 -0.00014 0.00004 -0.00815 D3 0.01005 0.00000 0.00001 0.00001 0.00002 0.01007 D4 3.13727 -0.00001 -0.00008 -0.00042 -0.00050 3.13677 D5 2.00364 0.00001 0.00017 0.00021 0.00038 2.00402 D6 -0.02174 0.00000 0.00018 0.00017 0.00035 -0.02139 D7 -2.14454 0.00000 0.00021 0.00012 0.00033 -2.14421 D8 -1.15196 0.00000 0.00009 -0.00022 -0.00013 -1.15209 D9 3.10584 0.00000 0.00010 -0.00025 -0.00016 3.10568 D10 0.98304 -0.00001 0.00013 -0.00031 -0.00018 0.98286 D11 0.90679 0.00000 0.00007 -0.00007 0.00000 0.90679 D12 2.89645 0.00000 0.00014 -0.00011 0.00003 2.89648 D13 -1.25229 0.00000 0.00018 -0.00011 0.00008 -1.25222 D14 3.05268 0.00000 0.00006 -0.00006 0.00000 3.05268 D15 -1.24085 0.00000 0.00013 -0.00010 0.00003 -1.24083 D16 0.89359 0.00000 0.00017 -0.00009 0.00007 0.89367 D17 -1.21825 0.00000 0.00007 -0.00008 -0.00001 -1.21826 D18 0.77140 0.00000 0.00014 -0.00012 0.00002 0.77142 D19 2.90585 0.00000 0.00018 -0.00012 0.00007 2.90591 D20 3.00803 0.00000 -0.00039 0.00039 0.00001 3.00803 D21 -0.15637 0.00000 -0.00041 0.00032 -0.00009 -0.15646 D22 0.84663 0.00000 -0.00030 0.00035 0.00005 0.84668 D23 -2.31776 0.00000 -0.00032 0.00028 -0.00005 -2.31781 D24 -1.13097 0.00000 -0.00032 0.00040 0.00008 -1.13089 D25 1.98782 0.00000 -0.00035 0.00033 -0.00002 1.98781 D26 -3.11749 0.00000 -0.00004 0.00011 0.00007 -3.11742 D27 0.02122 0.00000 -0.00001 -0.00005 -0.00006 0.02116 D28 0.00055 0.00000 -0.00006 0.00003 -0.00003 0.00053 D29 3.13926 -0.00001 -0.00003 -0.00012 -0.00016 3.13911 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.554590D-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) 1.0861 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3331 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0892 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5061 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0994 -DE/DX = 0.0 ! ! R7 R(6,8) 1.096 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5413 -DE/DX = 0.0 ! ! R9 R(9,10) 1.099 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1004 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3336 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6845 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7711 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.0444 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.6799 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.271 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9489 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0308 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.7709 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1969 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8137 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7982 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9543 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.8119 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.9625 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.0329 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6949 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.7315 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3237 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.5662 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.0979 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1101 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.6733 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2164 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.6459 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.4693 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.5756 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7523 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 114.8003 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.2459 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -122.873 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -66.0024 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 177.9514 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.3243 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 51.9555 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 165.9541 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -71.7511 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 174.9056 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -71.0957 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 51.199 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -69.8007 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 44.1979 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 166.4927 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 172.3472 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -8.9592 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 48.5083 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -132.798 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.7997 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 113.8939 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -178.6188 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.216 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0317 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173992 4.117971 -2.238834 2 1 0 -0.900283 5.165303 -2.130482 3 1 0 -0.826411 3.615901 -3.136953 4 6 0 -1.902048 3.485687 -1.318358 5 1 0 -2.146450 2.434851 -1.467692 6 6 0 -2.412895 4.115041 -0.049043 7 1 0 -3.511424 4.154345 -0.065607 8 1 0 -2.070431 5.155139 -0.002881 9 6 0 -1.960853 3.386007 1.231506 10 1 0 -0.868896 3.264377 1.206452 11 1 0 -2.155813 4.036215 2.097599 12 6 0 -2.590626 2.044075 1.513304 13 1 0 -2.148229 1.507772 2.353823 14 6 0 -3.615375 1.476895 0.875688 15 1 0 -4.000770 0.509355 1.182479 16 1 0 -4.112515 1.945618 0.031497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087917 0.000000 3 H 1.086051 1.849077 0.000000 4 C 1.333088 2.117590 2.116894 0.000000 5 H 2.091225 3.073693 2.433889 1.089169 0.000000 6 C 2.515964 2.779107 3.507316 1.506059 2.215084 7 H 3.191837 3.479052 4.114898 2.146295 2.604929 8 H 2.622747 2.428175 3.706649 2.132112 3.090536 9 C 3.632929 3.948882 4.519209 2.552489 2.867893 10 H 3.562541 3.840526 4.357814 2.736977 3.077548 11 H 4.446943 4.552787 5.417058 3.469328 3.908421 12 C 4.515133 5.086895 5.216128 3.251260 3.039134 13 H 5.371664 5.919789 6.028270 4.178237 3.932360 14 C 4.757717 5.478424 5.334319 3.432866 2.926918 15 H 5.719979 6.501276 6.195538 4.417847 3.764232 16 H 4.302143 5.035769 4.860804 3.013319 2.520383 6 7 8 9 10 6 C 0.000000 7 H 1.099356 0.000000 8 H 1.096000 1.755558 0.000000 9 C 1.541311 2.162664 2.159988 0.000000 10 H 2.164216 3.064821 2.545811 1.098996 0.000000 11 H 2.163418 2.555600 2.381449 1.100408 1.745289 12 C 2.600272 2.791786 3.499734 1.508908 2.132522 13 H 3.555512 3.836182 4.343201 2.196013 2.457400 14 C 3.043172 2.839996 4.085120 2.551226 3.293576 15 H 4.127828 3.883701 5.168616 3.526867 4.171254 16 H 2.757099 2.291117 3.804250 2.853838 3.693333 11 12 13 14 15 11 H 0.000000 12 C 2.121105 0.000000 13 H 2.541404 1.090783 0.000000 14 C 3.189593 1.333551 2.082872 0.000000 15 H 4.084122 2.110289 2.408484 1.085719 0.000000 16 H 3.531014 2.126404 3.073000 1.086051 1.843935 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 -2.649930 -0.373533 -0.272238 2 1 0 -3.221317 0.497150 0.042388 3 1 0 -3.202557 -1.159871 -0.777987 4 6 0 -1.340081 -0.471147 -0.044445 5 1 0 -0.809217 -1.359773 -0.383294 6 6 0 -0.509485 0.579356 0.644586 7 1 0 -0.124295 0.187885 1.596932 8 1 0 -1.150606 1.430530 0.900871 9 6 0 0.675754 1.086871 -0.199971 10 1 0 0.304587 1.394067 -1.187725 11 1 0 1.068127 2.007992 0.256621 12 6 0 1.834371 0.139461 -0.391875 13 1 0 2.587162 0.487978 -1.100148 14 6 0 2.036941 -1.030620 0.214946 15 1 0 2.925030 -1.621364 0.012201 16 1 0 1.337671 -1.446915 0.934131 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3661485 1.9266018 1.6964483 ********************************************************************** 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 -- -10.18980 -10.18920 -10.18638 -10.18357 -10.17533 Alpha occ. eigenvalues -- -10.17350 -0.80971 -0.76382 -0.70879 -0.64003 Alpha occ. eigenvalues -- -0.55600 -0.53297 -0.47989 -0.44971 -0.43406 Alpha occ. eigenvalues -- -0.42377 -0.39159 -0.37130 -0.35394 -0.33682 Alpha occ. eigenvalues -- -0.32725 -0.25432 -0.24819 Alpha virt. eigenvalues -- 0.02273 0.02564 0.10214 0.11795 0.13479 Alpha virt. eigenvalues -- 0.14130 0.15388 0.16984 0.18412 0.19506 Alpha virt. eigenvalues -- 0.19830 0.21789 0.22518 0.29934 0.30048 Alpha virt. eigenvalues -- 0.36761 0.38891 0.47987 0.50051 0.52847 Alpha virt. eigenvalues -- 0.55460 0.55817 0.58726 0.60270 0.63371 Alpha virt. eigenvalues -- 0.64661 0.65573 0.67215 0.68009 0.69576 Alpha virt. eigenvalues -- 0.70895 0.76515 0.81362 0.83257 0.83816 Alpha virt. eigenvalues -- 0.84651 0.86714 0.89128 0.89832 0.91807 Alpha virt. eigenvalues -- 0.92472 0.94232 0.95550 0.99200 1.06727 Alpha virt. eigenvalues -- 1.11064 1.13259 1.21973 1.23016 1.35172 Alpha virt. eigenvalues -- 1.36593 1.38973 1.40984 1.44934 1.48772 Alpha virt. eigenvalues -- 1.51799 1.62347 1.70269 1.76375 1.77976 Alpha virt. eigenvalues -- 1.83185 1.83438 1.88913 1.90668 1.91694 Alpha virt. eigenvalues -- 1.94085 1.99097 2.01235 2.02869 2.06368 Alpha virt. eigenvalues -- 2.12573 2.13127 2.15301 2.18093 2.19544 Alpha virt. eigenvalues -- 2.22282 2.24406 2.30338 2.32461 2.37647 Alpha virt. eigenvalues -- 2.40653 2.43909 2.45019 2.47150 2.50137 Alpha virt. eigenvalues -- 2.52136 2.55020 2.56666 2.61756 2.64304 Alpha virt. eigenvalues -- 2.65543 2.69773 2.74627 2.75331 2.76400 Alpha virt. eigenvalues -- 2.83032 2.84818 2.90079 2.90525 3.03141 Alpha virt. eigenvalues -- 3.03665 3.24737 3.26757 3.29306 3.32503 Alpha virt. eigenvalues -- 3.40816 3.44853 3.45217 3.53558 3.66434 Alpha virt. eigenvalues -- 3.68510 4.18277 4.20418 4.37907 4.44465 Alpha virt. eigenvalues -- 4.59125 4.69449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905365 0.379743 0.375088 0.675929 -0.042146 -0.039548 2 H 0.379743 0.611735 -0.046164 -0.034984 0.006109 -0.013151 3 H 0.375088 -0.046164 0.605122 -0.024894 -0.008919 0.005117 4 C 0.675929 -0.034984 -0.024894 4.747647 0.380120 0.398947 5 H -0.042146 0.006109 -0.008919 0.380120 0.624299 -0.057763 6 C -0.039548 -0.013151 0.005117 0.398947 -0.057763 4.933028 7 H -0.000178 0.000195 -0.000221 -0.038883 -0.002415 0.375378 8 H -0.007992 0.007136 0.000069 -0.039217 0.005529 0.374608 9 C -0.001298 0.000222 -0.000123 -0.046252 -0.003015 0.358893 10 H 0.001422 0.000076 -0.000054 -0.003263 -0.000437 -0.039130 11 H -0.000012 -0.000019 0.000004 0.005008 0.000062 -0.030071 12 C 0.000194 0.000002 0.000003 -0.003105 0.004695 -0.041982 13 H -0.000002 0.000000 0.000000 0.000003 -0.000064 0.004302 14 C 0.000146 -0.000003 0.000002 -0.001915 0.002920 -0.006708 15 H 0.000000 0.000000 0.000000 0.000049 -0.000031 -0.000056 16 H 0.000012 0.000000 -0.000001 -0.000185 0.000881 0.004602 7 8 9 10 11 12 1 C -0.000178 -0.007992 -0.001298 0.001422 -0.000012 0.000194 2 H 0.000195 0.007136 0.000222 0.000076 -0.000019 0.000002 3 H -0.000221 0.000069 -0.000123 -0.000054 0.000004 0.000003 4 C -0.038883 -0.039217 -0.046252 -0.003263 0.005008 -0.003105 5 H -0.002415 0.005529 -0.003015 -0.000437 0.000062 0.004695 6 C 0.375378 0.374608 0.358893 -0.039130 -0.030071 -0.041982 7 H 0.632400 -0.034911 -0.042477 0.006415 -0.002710 -0.007230 8 H -0.034911 0.632890 -0.030193 -0.001864 -0.005258 0.004567 9 C -0.042477 -0.030193 4.959579 0.369850 0.367100 0.384581 10 H 0.006415 -0.001864 0.369850 0.630112 -0.037847 -0.035176 11 H -0.002710 -0.005258 0.367100 -0.037847 0.631254 -0.035402 12 C -0.007230 0.004567 0.384581 -0.035176 -0.035402 4.755804 13 H 0.000042 -0.000154 -0.049918 -0.003359 -0.000453 0.376153 14 C 0.003033 0.000163 -0.050347 0.002429 -0.000838 0.684475 15 H -0.000054 -0.000002 0.005767 -0.000154 -0.000167 -0.023301 16 H 0.002035 -0.000124 -0.013751 0.000124 0.000179 -0.034708 13 14 15 16 1 C -0.000002 0.000146 0.000000 0.000012 2 H 0.000000 -0.000003 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 -0.000001 4 C 0.000003 -0.001915 0.000049 -0.000185 5 H -0.000064 0.002920 -0.000031 0.000881 6 C 0.004302 -0.006708 -0.000056 0.004602 7 H 0.000042 0.003033 -0.000054 0.002035 8 H -0.000154 0.000163 -0.000002 -0.000124 9 C -0.049918 -0.050347 0.005767 -0.013751 10 H -0.003359 0.002429 -0.000154 0.000124 11 H -0.000453 -0.000838 -0.000167 0.000179 12 C 0.376153 0.684475 -0.023301 -0.034708 13 H 0.640452 -0.046157 -0.010250 0.006316 14 C -0.046157 4.899297 0.375536 0.381345 15 H -0.010250 0.375536 0.604192 -0.046050 16 H 0.006316 0.381345 -0.046050 0.605781 Mulliken charges: 1 1 C -0.246724 2 H 0.089103 3 H 0.094974 4 C -0.015005 5 H 0.090176 6 C -0.226467 7 H 0.109579 8 H 0.094753 9 C -0.208618 10 H 0.110856 11 H 0.109170 12 C -0.029571 13 H 0.083088 14 C -0.243378 15 H 0.094521 16 H 0.093544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062647 4 C 0.075171 6 C -0.022135 9 C 0.011408 12 C 0.053517 14 C -0.055314 Electronic spatial extent (au): = 761.2528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2367 Y= 0.4246 Z= -0.0067 Tot= 0.4861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9907 YY= -36.7541 ZZ= -39.0941 XY= -0.4092 XZ= -0.6274 YZ= 0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0444 YY= 1.1922 ZZ= -1.1478 XY= -0.4092 XZ= -0.6274 YZ= 0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0617 YYY= 0.6240 ZZZ= 0.6395 XYY= 0.8316 XXY= -0.5317 XXZ= -5.3633 XZZ= 1.4569 YZZ= 0.8254 YYZ= 0.1982 XYZ= -3.4178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.0302 YYYY= -201.8066 ZZZZ= -97.8314 XXXY= -9.2393 XXXZ= -6.0351 YYYX= -0.6289 YYYZ= 1.6748 ZZZX= -2.1189 ZZZY= -1.7480 XXYY= -149.5024 XXZZ= -146.8844 YYZZ= -49.8111 XXYZ= 5.3061 YYXZ= 3.1121 ZZXY= 1.8144 N-N= 2.176726030857D+02 E-N=-9.773825671098D+02 KE= 2.322447006833D+02 1\1\GINC-CX1-1-10-4\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,-1.1739924471,4.1179705006,-2.2388335491\ H,-0.9002834457,5.1653032888,-2.1304823948\H,-0.8264105244,3.615901340 5,-3.1369533385\C,-1.9020477254,3.4856870213,-1.3183577342\H,-2.146449 7458,2.434851139,-1.4676915574\C,-2.4128953632,4.1150410364,-0.0490427 019\H,-3.5114237495,4.1543451655,-0.0656065457\H,-2.0704308992,5.15513 8613,-0.0028813416\C,-1.9608527965,3.3860065371,1.2315058061\H,-0.8688 95764,3.2643768881,1.2064519255\H,-2.1558133009,4.0362152141,2.0975990 65\C,-2.5906255184,2.0440749512,1.5133041153\H,-2.1482286089,1.5077717 882,2.3538233154\C,-3.6153748767,1.4768954924,0.8756880636\H,-4.000770 4304,0.5093550891,1.1824792636\H,-4.1125151239,1.9456175347,0.03149740 87\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.6243493\RMSD=4.858e-09\ RMSF=8.764e-06\Dipole=0.0286562,0.0612622,0.1789027\Quadrupole=-0.7136 327,0.6231832,0.0904496,0.6155795,0.4548628,0.17001\PG=C01 [X(C6H10)]\ \@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 12 minutes 33.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:13:43 2015.