Entering Link 1 = C:\G09W\l1.exe PID= 4804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\Hexadiene_gauche_reac t_4_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.07127 -0.32689 -1.49103 H -2.45922 -0.7211 -2.27517 H -4.06347 0.01141 -1.70552 C -2.58982 -0.25606 -0.22622 H -3.20188 0.13816 0.55793 C -1.1618 -0.74294 0.08249 H -1.18699 -1.78087 0.34128 H -0.54377 -0.60532 -0.78007 C -0.58701 0.06594 1.26017 H 0.40519 -0.27235 1.47467 H -0.56182 1.10387 1.00138 C -1.4765 -0.13213 2.50161 H -1.27269 -0.93079 3.18389 C -2.5174 0.7051 2.72995 H -2.72122 1.50376 2.04767 H -3.13543 0.56748 3.59251 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) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 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) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 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) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.071275 -0.326885 -1.491028 2 1 0 -2.459216 -0.721101 -2.275169 3 1 0 -4.063470 0.011406 -1.705520 4 6 0 -2.589817 -0.256056 -0.226216 5 1 0 -3.201877 0.138159 0.557925 6 6 0 -1.161797 -0.742942 0.082492 7 1 0 -1.186990 -1.780868 0.341284 8 1 0 -0.543772 -0.605321 -0.780066 9 6 0 -0.587011 0.065940 1.260173 10 1 0 0.405185 -0.272351 1.474665 11 1 0 -0.561817 1.103867 1.001381 12 6 0 -1.476504 -0.132131 2.501611 13 1 0 -1.272686 -0.930792 3.183887 14 6 0 -2.517402 0.705103 2.729946 15 1 0 -2.721222 1.503761 2.047669 16 1 0 -3.135426 0.567482 3.592505 --------------------------------------------------------------------- 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 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432625 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.569911 4.739981 5.492083 3.444314 3.744306 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 5.045241 5.590449 5.708110 3.717379 3.429302 14 C 4.380456 5.204673 4.748148 3.109335 2.346829 15 H 3.999523 4.868839 4.256194 2.878329 2.077315 16 H 5.162007 6.045437 5.407362 3.944431 3.065519 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 2.483995 14 C 3.308098 3.695370 4.234691 2.509019 3.327561 15 H 3.367700 4.006796 4.145552 2.691159 3.641062 16 H 4.234691 4.458878 5.216465 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432625 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 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 -2.510009 -0.597307 0.023553 2 1 0 -3.171476 0.243725 0.018247 3 1 0 -2.904760 -1.587870 0.112192 4 6 0 -1.172265 -0.407918 -0.081993 5 1 0 -0.510798 -1.248949 -0.076688 6 6 0 -0.604119 1.017752 -0.209565 7 1 0 -0.543037 1.286156 -1.243552 8 1 0 -1.247009 1.704808 0.299893 9 6 0 0.801395 1.068275 0.417792 10 1 0 1.196146 2.058838 0.329154 11 1 0 0.740313 0.799872 1.451779 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 1.264435 -1.525434 0.966068 16 1 0 2.470514 -1.888348 -0.393478 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169761 2.2334484 1.7705371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050738420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.676752092 A.U. after 12 cycles Convg = 0.5424D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.400058 0.395432 0.533945 -0.037175 -0.084854 2 H 0.400058 0.469008 -0.019343 -0.054636 0.001835 -0.001427 3 H 0.395432 -0.019343 0.467298 -0.051971 -0.000871 0.002626 4 C 0.533945 -0.054636 -0.051971 5.327861 0.391795 0.278474 5 H -0.037175 0.001835 -0.000871 0.391795 0.421471 -0.031979 6 C -0.084854 -0.001427 0.002626 0.278474 -0.031979 5.454204 7 H -0.001183 0.000259 -0.000061 -0.047190 0.001069 0.383575 8 H 0.000227 0.001543 0.000056 -0.045841 0.001719 0.391913 9 C 0.002572 0.000010 -0.000077 -0.086644 -0.002845 0.238590 10 H -0.000046 -0.000001 0.000001 0.003946 0.000022 -0.042348 11 H 0.000224 0.000006 -0.000003 -0.000737 0.000623 -0.044586 12 C 0.000353 -0.000008 0.000003 -0.010218 0.001800 -0.098249 13 H -0.000001 0.000000 0.000000 0.000035 0.000092 0.001051 14 C 0.000239 -0.000004 0.000009 -0.008251 -0.000667 0.001246 15 H 0.000071 -0.000001 0.000000 -0.000752 -0.001373 0.000337 16 H -0.000001 0.000000 0.000000 0.000148 0.000296 -0.000066 7 8 9 10 11 12 1 C -0.001183 0.000227 0.002572 -0.000046 0.000224 0.000353 2 H 0.000259 0.001543 0.000010 -0.000001 0.000006 -0.000008 3 H -0.000061 0.000056 -0.000077 0.000001 -0.000003 0.000003 4 C -0.047190 -0.045841 -0.086644 0.003946 -0.000737 -0.010218 5 H 0.001069 0.001719 -0.002845 0.000022 0.000623 0.001800 6 C 0.383575 0.391913 0.238590 -0.042348 -0.044586 -0.098249 7 H 0.498790 -0.021920 -0.045897 -0.001221 0.003191 -0.001067 8 H -0.021920 0.484523 -0.039045 -0.001685 -0.001289 0.004044 9 C -0.045897 -0.039045 5.452833 0.389766 0.392583 0.282186 10 H -0.001221 -0.001685 0.389766 0.491407 -0.021227 -0.041960 11 H 0.003191 -0.001289 0.392583 -0.021227 0.481330 -0.045882 12 C -0.001067 0.004044 0.282186 -0.041960 -0.045882 5.314398 13 H 0.000496 -0.000031 -0.029946 -0.001477 0.001593 0.400334 14 C 0.000365 -0.000082 -0.090268 0.002704 -0.000395 0.520198 15 H 0.000022 -0.000012 -0.001637 0.000026 0.001537 -0.054743 16 H 0.000001 0.000001 0.002470 -0.000055 0.000054 -0.049547 13 14 15 16 1 C -0.000001 0.000239 0.000071 -0.000001 2 H 0.000000 -0.000004 -0.000001 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000035 -0.008251 -0.000752 0.000148 5 H 0.000092 -0.000667 -0.001373 0.000296 6 C 0.001051 0.001246 0.000337 -0.000066 7 H 0.000496 0.000365 0.000022 0.000001 8 H -0.000031 -0.000082 -0.000012 0.000001 9 C -0.029946 -0.090268 -0.001637 0.002470 10 H -0.001477 0.002704 0.000026 -0.000055 11 H 0.001593 -0.000395 0.001537 0.000054 12 C 0.400334 0.520198 -0.054743 -0.049547 13 H 0.440352 -0.039669 0.001916 -0.001310 14 C -0.039669 5.248869 0.402259 0.394429 15 H 0.001916 0.402259 0.461584 -0.018301 16 H -0.001310 0.394429 -0.018301 0.458660 Mulliken atomic charges: 1 1 C -0.428676 2 H 0.202700 3 H 0.206900 4 C -0.229963 5 H 0.254186 6 C -0.448507 7 H 0.230769 8 H 0.225879 9 C -0.464651 10 H 0.222150 11 H 0.232980 12 C -0.221642 13 H 0.226565 14 C -0.430981 15 H 0.209068 16 H 0.213220 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 4 C 0.024224 6 C 0.008142 9 C -0.009521 12 C 0.004923 14 C -0.008693 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6554 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5040 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0638 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050738420D+02 E-N=-9.779556068147D+02 KE= 2.311595871345D+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 0.014281166 0.005812787 0.051463821 2 1 -0.002598124 0.000140454 -0.005456795 3 1 -0.001482648 -0.000852263 -0.005417688 4 6 -0.002883647 -0.011958903 -0.061688576 5 1 0.002943331 -0.005343306 -0.001886845 6 6 -0.023336870 0.017649105 0.009747858 7 1 0.000732348 -0.010707774 0.002295212 8 1 0.004402873 -0.001284959 -0.008733202 9 6 -0.013465039 -0.015684201 0.018423210 10 1 0.010824020 -0.000660833 0.001627130 11 1 0.001438570 0.008596586 -0.001637042 12 6 -0.026953699 0.044859946 -0.004765172 13 1 0.002352877 -0.003684486 -0.000944639 14 6 0.040752583 -0.035040958 0.002507660 15 1 -0.002287441 0.004826517 0.004520051 16 1 -0.004720300 0.003332290 -0.000054984 ------------------------------------------------------------------- Cartesian Forces: Max 0.061688576 RMS 0.017586735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041772600 RMS 0.011908203 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=-3.59501765D-02 EMin= 2.36824163D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347177 RMS(Int)= 0.01409454 Iteration 2 RMS(Cart)= 0.02373168 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R2 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R3 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R4 2.02201 -0.00504 0.00000 -0.01161 -0.01161 2.01040 R5 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R6 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R7 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R8 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R9 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R10 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R11 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R12 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R13 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R14 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R15 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 A1 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A2 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A3 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A4 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A5 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A6 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A7 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A8 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A9 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A10 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A11 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A12 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A13 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A14 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A15 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A16 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A17 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A18 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A19 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A20 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A21 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A22 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A23 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A24 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 D1 -3.14159 0.00031 0.00000 0.00688 0.00694 -3.13465 D2 0.00000 -0.00070 0.00000 -0.01280 -0.01286 -0.01285 D3 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D4 -3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D5 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D6 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D7 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D8 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D9 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D10 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D11 -3.14159 0.00540 0.00000 0.07064 0.07036 -3.07123 D12 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D15 3.14159 -0.00757 0.00000 -0.04995 -0.05099 3.09061 D16 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D17 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D18 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D19 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D20 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D21 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D22 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D23 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D24 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D25 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D26 0.00000 -0.00209 0.00000 -0.02529 -0.02502 -0.02502 D27 -3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D28 -3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D29 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.005152 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992704 -0.435183 -1.758060 2 1 0 -2.276476 -0.782394 -2.477641 3 1 0 -3.972604 -0.174581 -2.108077 4 6 0 -2.679660 -0.332310 -0.480859 5 1 0 -3.413761 0.009135 0.209286 6 6 0 -1.301669 -0.710641 0.055718 7 1 0 -1.309717 -1.762582 0.314491 8 1 0 -0.614768 -0.570615 -0.767803 9 6 0 -0.733762 0.090816 1.284678 10 1 0 0.267574 -0.287686 1.448191 11 1 0 -0.662648 1.142089 1.044511 12 6 0 -1.480270 -0.068239 2.611314 13 1 0 -1.236407 -0.932246 3.199287 14 6 0 -2.346638 0.799891 3.097666 15 1 0 -2.567525 1.711324 2.579573 16 1 0 -2.824063 0.630491 4.043267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073003 0.000000 3 H 1.072674 1.839257 0.000000 4 C 1.319023 2.086210 2.084328 0.000000 5 H 2.060378 3.023163 2.390864 1.063856 0.000000 6 C 2.495049 2.715384 3.478975 1.526404 2.236648 7 H 2.981594 3.113101 3.934661 2.134246 2.752644 8 H 2.579444 2.393674 3.637066 2.098311 3.020790 9 C 3.825931 4.159027 4.698012 2.661330 2.888863 10 H 4.575064 4.704156 5.535246 3.522700 3.895538 11 H 3.971316 4.325926 4.756915 2.927276 3.090276 12 C 4.638268 5.200137 5.338136 3.327132 3.084495 13 H 5.282702 5.773363 6.019049 3.998297 3.816697 14 C 5.051819 5.795912 5.540137 3.768106 3.179117 15 H 4.858326 5.646128 5.244516 3.681747 3.038391 16 H 5.900804 6.694650 6.309225 4.627694 3.928516 6 7 8 9 10 6 C 0.000000 7 H 1.083332 0.000000 8 H 1.081493 1.753596 0.000000 9 C 1.573274 2.169808 2.159705 0.000000 10 H 2.140186 2.438942 2.401916 1.082901 0.000000 11 H 2.195146 3.064105 2.494018 1.080701 1.752863 12 C 2.641145 2.859244 3.524188 1.530534 2.110917 13 H 3.152046 3.002812 4.031751 2.228236 2.396613 14 C 3.553465 3.922695 4.451910 2.528059 3.276843 15 H 3.719967 4.333670 4.497269 2.768662 3.648816 16 H 4.474021 4.682287 5.428631 3.502916 4.139528 11 12 13 14 15 11 H 0.000000 12 C 2.142025 0.000000 13 H 3.045509 1.073168 0.000000 14 C 2.677381 1.319387 2.059912 0.000000 15 H 2.511773 2.085660 3.023968 1.071411 0.000000 16 H 3.731754 2.084345 2.382246 1.072750 1.837502 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 -2.731284 -0.559726 0.041937 2 1 0 -3.339374 0.320843 0.120423 3 1 0 -3.219121 -1.514119 0.084116 4 6 0 -1.423135 -0.473072 -0.103183 5 1 0 -0.848124 -1.364433 -0.184584 6 6 0 -0.697091 0.867109 -0.184930 7 1 0 -0.664773 1.178636 -1.222000 8 1 0 -1.311873 1.570443 0.360040 9 6 0 0.760260 0.962992 0.399988 10 1 0 1.050310 2.001915 0.304151 11 1 0 0.758858 0.708001 1.450174 12 6 0 1.839813 0.143276 -0.310761 13 1 0 2.278056 0.582508 -1.186380 14 6 0 2.299002 -1.021213 0.106245 15 1 0 1.942045 -1.464302 1.014086 16 1 0 3.068609 -1.535688 -0.435800 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132894 1.7685478 1.5204080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3920717141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685713831 A.U. after 13 cycles Convg = 0.8218D-08 -V/T = 2.0021 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 0.000598492 0.002036928 0.007178085 2 1 -0.001128031 0.000596346 -0.003250931 3 1 0.000307588 -0.001325569 -0.002547986 4 6 0.009133717 0.000431401 -0.000869730 5 1 -0.003914914 0.001676005 0.008364353 6 6 -0.004869855 0.003865693 0.004566346 7 1 0.000816687 -0.001942399 0.001055383 8 1 0.005454144 -0.003341717 0.000955638 9 6 -0.007369318 -0.003945927 0.003659832 10 1 0.003533241 0.002598594 -0.002264346 11 1 -0.000568110 0.001455360 -0.002942083 12 6 -0.002703239 0.002547448 -0.008801025 13 1 -0.000938412 -0.005025493 -0.002769023 14 6 0.006771053 -0.003702520 -0.002155447 15 1 -0.003818377 0.001722103 -0.000203853 16 1 -0.001304666 0.002353748 0.000024787 ------------------------------------------------------------------- Cartesian Forces: Max 0.009133717 RMS 0.003788010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020590603 RMS 0.005095264 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388457D-03 EMin= 2.36496708D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589725 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880256 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R2 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R3 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R4 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R5 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R6 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R7 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R8 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R9 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R10 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R11 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R12 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R13 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R14 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R15 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 A1 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A2 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A3 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A4 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A5 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A6 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A7 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A8 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A9 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A10 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A11 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A12 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A13 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A14 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A15 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A16 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A17 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A18 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A19 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A20 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A21 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A22 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A23 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A24 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 D1 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D2 -0.01285 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D3 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D4 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D5 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D6 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D7 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D8 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D9 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D10 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D11 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D12 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D15 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D16 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D17 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D18 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D19 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D20 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D21 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D22 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D23 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D24 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D25 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D26 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D27 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D28 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D29 -0.03759 0.00079 0.01148 0.03962 0.05160 0.01401 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.558930 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.040894 -0.358247 -1.604206 2 1 0 -2.392370 -0.651633 -2.409543 3 1 0 -4.047100 -0.092480 -1.867205 4 6 0 -2.628336 -0.327199 -0.360726 5 1 0 -3.302287 -0.021165 0.413569 6 6 0 -1.229925 -0.722323 0.068292 7 1 0 -1.231547 -1.781234 0.318514 8 1 0 -0.557648 -0.572651 -0.771426 9 6 0 -0.645745 0.055151 1.287812 10 1 0 0.339601 -0.361927 1.481919 11 1 0 -0.528940 1.101235 1.025310 12 6 0 -1.472633 -0.047794 2.552891 13 1 0 -1.248307 -0.888535 3.185958 14 6 0 -2.440629 0.767326 2.894318 15 1 0 -2.714153 1.607527 2.283800 16 1 0 -3.004184 0.621221 3.796266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074814 0.000000 3 H 1.073430 1.828910 0.000000 4 C 1.310500 2.087723 2.082658 0.000000 5 H 2.062369 3.032391 2.400367 1.071167 0.000000 6 C 2.491868 2.737871 3.475532 1.515167 2.214841 7 H 2.999247 3.172665 3.944185 2.127582 2.719346 8 H 2.627927 2.460868 3.688844 2.125245 3.039965 9 C 3.777750 4.149780 4.641674 2.606632 2.797738 10 H 4.577327 4.763514 5.525611 3.493593 3.810622 11 H 3.918463 4.282888 4.708402 2.892919 3.053762 12 C 4.453906 5.082941 5.115381 3.146884 2.815145 13 H 5.142007 5.716172 5.831072 3.846887 3.557711 14 C 4.675891 5.490602 5.098247 3.439263 2.741950 15 H 4.368938 5.218699 4.679489 3.277812 2.548785 16 H 5.488697 6.364474 5.802753 4.280344 3.456033 6 7 8 9 10 6 C 0.000000 7 H 1.088075 0.000000 8 H 1.086041 1.761472 0.000000 9 C 1.559795 2.157548 2.154613 0.000000 10 H 2.142811 2.415875 2.434548 1.087446 0.000000 11 H 2.175460 3.049893 2.455805 1.084824 1.761732 12 C 2.585949 2.838200 3.487658 1.514849 2.128345 13 H 3.122147 3.003236 4.029600 2.203765 2.387994 14 C 3.416326 3.819923 4.333455 2.511904 3.316588 15 H 3.541131 4.188577 4.328752 2.771313 3.721179 16 H 4.341762 4.583535 5.317394 3.489271 4.183740 11 12 13 14 15 11 H 0.000000 12 C 2.131744 0.000000 13 H 3.024082 1.076076 0.000000 14 C 2.694298 1.310728 2.061203 0.000000 15 H 2.572020 2.086593 3.031983 1.074005 0.000000 16 H 3.746391 2.083077 2.394774 1.073523 1.828789 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 -2.598268 -0.598165 0.051830 2 1 0 -3.273500 0.229460 0.171517 3 1 0 -3.029880 -1.580679 0.076870 4 6 0 -1.311045 -0.421018 -0.118716 5 1 0 -0.668853 -1.271586 -0.226069 6 6 0 -0.655564 0.942976 -0.193512 7 1 0 -0.620661 1.252827 -1.235953 8 1 0 -1.273007 1.651320 0.351004 9 6 0 0.791729 1.036224 0.380602 10 1 0 1.123749 2.060348 0.227397 11 1 0 0.769180 0.839707 1.447240 12 6 0 1.788312 0.101419 -0.273409 13 1 0 2.282391 0.488711 -1.147382 14 6 0 2.047632 -1.123009 0.115870 15 1 0 1.563627 -1.559446 0.969537 16 1 0 2.750170 -1.741226 -0.410153 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028246 2.0011567 1.6448810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7265046062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687817225 A.U. after 11 cycles Convg = 0.7573D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002509634 0.000813679 -0.006875613 2 1 -0.000765237 0.000164423 -0.000900849 3 1 0.000177933 -0.000229227 -0.001068351 4 6 0.006026909 0.003258566 0.007627350 5 1 -0.000822459 -0.001686054 0.002471821 6 6 -0.000930664 -0.002285470 0.003000357 7 1 0.000730103 0.000537725 -0.000681984 8 1 0.000444598 -0.003354511 0.001171769 9 6 -0.001515870 0.004152089 -0.000628233 10 1 -0.000560014 0.003813681 -0.000661949 11 1 0.000683505 -0.000836073 -0.001631076 12 6 0.003667626 -0.011953332 -0.005263707 13 1 0.000157232 -0.000338219 0.000317262 14 6 -0.004714272 0.005219114 0.002136774 15 1 0.000322815 0.001774352 0.001174483 16 1 -0.000392572 0.000949260 -0.000188052 ------------------------------------------------------------------- Cartesian Forces: Max 0.011953332 RMS 0.003175167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009349686 RMS 0.002346521 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= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80934595D-03 EMin= 2.32084467D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059512 RMS(Int)= 0.01152108 Iteration 2 RMS(Cart)= 0.02190838 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R2 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R3 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R4 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R5 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R6 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R7 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R8 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R9 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R10 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R11 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R12 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R13 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R14 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R15 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 A1 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A2 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A3 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A4 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A5 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A6 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A7 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A8 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A9 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A10 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A11 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A12 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A13 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A14 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A15 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A16 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A17 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A18 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A19 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A20 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A21 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A22 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A23 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A24 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 D1 3.13249 0.00018 0.00245 0.00551 0.00803 3.14052 D2 -0.02336 -0.00026 0.00160 -0.01667 -0.01513 -0.03849 D3 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D4 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D5 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D6 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D7 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D8 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D9 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D10 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D11 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D12 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D15 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D16 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D17 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D18 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D19 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D20 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D21 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D22 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D23 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D24 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D25 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D26 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D27 3.11408 0.00083 0.00652 0.02716 0.03377 -3.13533 D28 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D29 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.329961 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016031 -0.340567 -1.603631 2 1 0 -2.348859 -0.532559 -2.424317 3 1 0 -4.030230 -0.102882 -1.861975 4 6 0 -2.615390 -0.395064 -0.344725 5 1 0 -3.311728 -0.195773 0.450705 6 6 0 -1.213831 -0.773642 0.078227 7 1 0 -1.194741 -1.818438 0.374746 8 1 0 -0.530212 -0.660365 -0.755261 9 6 0 -0.689188 0.086199 1.252630 10 1 0 0.324138 -0.236939 1.461319 11 1 0 -0.647063 1.126587 0.952398 12 6 0 -1.535002 -0.075722 2.495345 13 1 0 -1.384365 -0.985398 3.051473 14 6 0 -2.408076 0.818404 2.927607 15 1 0 -2.562560 1.753755 2.420553 16 1 0 -2.981960 0.659676 3.820447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074944 0.000000 3 H 1.073236 1.824242 0.000000 4 C 1.322243 2.101106 2.095039 0.000000 5 H 2.080553 3.050622 2.423502 1.075785 0.000000 6 C 2.502824 2.758466 3.485169 1.512143 2.207679 7 H 3.068415 3.289411 3.998255 2.135854 2.668416 8 H 2.645997 2.471753 3.712914 2.141703 3.067088 9 C 3.708714 4.081337 4.571551 2.548217 2.756866 10 H 4.534467 4.725513 5.479304 3.453639 3.773931 11 H 3.781248 4.129295 4.569256 2.805755 3.016748 12 C 4.366371 5.007409 5.021269 3.055359 2.711405 13 H 4.974750 5.578494 5.649903 3.660339 3.332001 14 C 4.716455 5.520118 5.140063 3.496233 2.824923 15 H 4.559154 5.361498 4.892975 3.502425 2.870926 16 H 5.515639 6.389000 5.828404 4.312252 3.492235 6 7 8 9 10 6 C 0.000000 7 H 1.086226 0.000000 8 H 1.083913 1.749185 0.000000 9 C 1.547190 2.157292 2.148082 0.000000 10 H 2.136900 2.447198 2.412971 1.083881 0.000000 11 H 2.167087 3.050706 2.474459 1.083661 1.749696 12 C 2.536278 2.765823 3.452224 1.511940 2.133449 13 H 2.985652 2.809766 3.914901 2.206225 2.451074 14 C 3.475601 3.865517 4.390518 2.509233 3.275476 15 H 3.700446 4.337836 4.477076 2.766643 3.635385 16 H 4.380057 4.605222 5.356369 3.489895 4.159290 11 12 13 14 15 11 H 0.000000 12 C 2.148179 0.000000 13 H 3.067607 1.076791 0.000000 14 C 2.664131 1.322335 2.077745 0.000000 15 H 2.493581 2.099633 3.047813 1.075106 0.000000 16 H 3.727662 2.095327 2.418657 1.073174 1.825544 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 -2.566929 -0.649846 0.091463 2 1 0 -3.252027 0.142635 0.332544 3 1 0 -2.975681 -1.642057 0.074928 4 6 0 -1.291864 -0.420359 -0.172868 5 1 0 -0.635456 -1.239235 -0.409269 6 6 0 -0.674446 0.959396 -0.213452 7 1 0 -0.605118 1.295013 -1.244201 8 1 0 -1.304657 1.664815 0.315779 9 6 0 0.736495 1.003666 0.419859 10 1 0 1.079792 2.030581 0.370975 11 1 0 0.675464 0.727037 1.465839 12 6 0 1.713754 0.111052 -0.311009 13 1 0 2.086762 0.489682 -1.247483 14 6 0 2.131262 -1.062407 0.133120 15 1 0 1.809699 -1.459693 1.078960 16 1 0 2.831586 -1.657791 -0.420745 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040243 2.0057489 1.6683092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0782748259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690790983 A.U. after 13 cycles Convg = 0.2554D-08 -V/T = 2.0019 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 0.001734227 0.001184295 0.007106057 2 1 0.000000138 -0.000220233 0.000277624 3 1 -0.000101097 0.000648010 -0.000077597 4 6 -0.001361378 -0.002480237 -0.009420927 5 1 0.001192842 -0.000949755 -0.001175273 6 6 -0.001615104 0.001484693 -0.000737276 7 1 -0.000710534 -0.000480169 0.000989013 8 1 -0.001027101 -0.001449005 -0.001776015 9 6 -0.000357307 -0.000562747 0.002111585 10 1 0.001633882 0.001211913 0.001918289 11 1 -0.001755131 0.000066634 -0.000057141 12 6 -0.001271994 0.007531794 0.002951005 13 1 -0.001603725 -0.000851289 -0.001513071 14 6 0.006094048 -0.004040330 0.000012630 15 1 -0.000138744 -0.000839068 -0.000453274 16 1 -0.000713022 -0.000254505 -0.000155627 ------------------------------------------------------------------- Cartesian Forces: Max 0.009420927 RMS 0.002552570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007384551 RMS 0.001791551 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29080248D-03 EMin= 2.19919547D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671512 RMS(Int)= 0.00315074 Iteration 2 RMS(Cart)= 0.00497795 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R2 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R3 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R4 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R5 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R6 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R7 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R8 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R9 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R10 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R11 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R12 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R13 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R14 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R15 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 A1 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A2 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A3 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A4 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A5 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A6 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A7 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A8 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A9 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A10 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A11 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A12 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A13 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A14 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A15 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A16 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A17 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A18 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A19 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A20 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A21 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A22 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A23 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A24 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 D1 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D2 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D3 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D4 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D5 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D6 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D7 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D8 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25296 D9 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D10 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D11 -3.11205 0.00072 0.01055 0.07690 0.08745 -3.02460 D12 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D15 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D16 -1.04854 0.00066 0.01139 0.07649 0.08792 -0.96062 D17 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D18 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D19 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D20 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D21 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D22 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D23 2.38909 -0.00152 -0.04638 -0.10530 -0.15166 2.23743 D24 -2.80567 -0.00062 -0.03784 -0.16000 -0.19787 -3.00354 D25 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D26 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D27 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D28 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D29 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.281102 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975316 -0.317372 -1.629601 2 1 0 -2.266363 -0.422911 -2.430155 3 1 0 -3.980486 -0.069122 -1.912511 4 6 0 -2.630410 -0.474184 -0.365386 5 1 0 -3.361681 -0.344526 0.411880 6 6 0 -1.235610 -0.826105 0.096764 7 1 0 -1.219603 -1.848889 0.461337 8 1 0 -0.548931 -0.770808 -0.739636 9 6 0 -0.735448 0.115369 1.223201 10 1 0 0.305557 -0.114196 1.422886 11 1 0 -0.787143 1.141859 0.882688 12 6 0 -1.533003 -0.060494 2.493365 13 1 0 -1.435699 -1.014462 2.982265 14 6 0 -2.345256 0.852033 2.993394 15 1 0 -2.476675 1.809054 2.522653 16 1 0 -2.919027 0.672024 3.882398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 H 1.073327 1.825196 0.000000 4 C 1.319769 2.097243 2.092935 0.000000 5 H 2.077898 3.046806 2.421066 1.075040 0.000000 6 C 2.503143 2.758684 3.484903 1.510926 2.202588 7 H 3.130511 3.389667 4.052801 2.136273 2.618025 8 H 2.623926 2.434842 3.693719 2.135557 3.069083 9 C 3.652773 3.997556 4.516303 2.542058 2.786906 10 H 4.485876 4.642844 5.431120 3.456502 3.811013 11 H 3.637176 3.951142 4.413281 2.750803 3.009858 12 C 4.375512 4.991012 5.040038 3.089967 2.785196 13 H 4.911788 5.507651 5.597181 3.595275 3.281022 14 C 4.810048 5.571946 5.252657 3.622370 3.021438 15 H 4.691646 5.436561 5.045757 3.684776 3.142691 16 H 5.600376 6.439967 5.937757 4.409168 3.643324 6 7 8 9 10 6 C 0.000000 7 H 1.085936 0.000000 8 H 1.083583 1.747683 0.000000 9 C 1.550933 2.161747 2.161673 0.000000 10 H 2.154207 2.501969 2.416153 1.084558 0.000000 11 H 2.166029 3.051087 2.519321 1.082730 1.750281 12 C 2.533436 2.725016 3.453294 1.510078 2.128171 13 H 2.898556 2.664215 3.833832 2.204807 2.504817 14 C 3.526744 3.869546 4.449259 2.503545 3.229071 15 H 3.790678 4.382899 4.584148 2.754817 3.556570 16 H 4.405599 4.576757 5.390948 3.485571 4.131014 11 12 13 14 15 11 H 0.000000 12 C 2.143884 0.000000 13 H 3.078729 1.076358 0.000000 14 C 2.639468 1.320034 2.076349 0.000000 15 H 2.447275 2.094417 3.044195 1.074596 0.000000 16 H 3.709978 2.094530 2.419657 1.073287 1.826861 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 -2.569706 -0.656462 0.136039 2 1 0 -3.217240 0.127362 0.483832 3 1 0 -2.984910 -1.646102 0.120255 4 6 0 -1.327696 -0.420448 -0.242773 5 1 0 -0.701563 -1.231007 -0.569369 6 6 0 -0.686694 0.947762 -0.246658 7 1 0 -0.558732 1.287442 -1.270132 8 1 0 -1.337738 1.657467 0.249943 9 6 0 0.694489 0.950893 0.458833 10 1 0 1.041357 1.976308 0.525704 11 1 0 0.583256 0.574126 1.467783 12 6 0 1.711672 0.133401 -0.301025 13 1 0 1.989576 0.510160 -1.270235 14 6 0 2.227979 -1.001107 0.133496 15 1 0 1.961333 -1.412607 1.089700 16 1 0 2.924396 -1.567382 -0.454961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090067 1.9456094 1.6547398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7451588177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692274826 A.U. after 13 cycles Convg = 0.1649D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816034 0.000732124 0.004792110 2 1 -0.000087131 -0.000465661 -0.000134341 3 1 -0.000093757 -0.000035847 -0.000202854 4 6 0.000389773 0.000510175 -0.004958559 5 1 0.000127414 -0.001037087 -0.000271299 6 6 -0.000973934 0.000654489 -0.000708608 7 1 -0.000245458 -0.000686416 0.001080912 8 1 0.000020734 -0.000451231 -0.000919122 9 6 0.000386839 -0.001318513 0.001828560 10 1 0.001451608 -0.000079349 0.000042167 11 1 -0.000773876 0.000616916 0.000000541 12 6 -0.004369242 0.005039932 -0.000406914 13 1 0.000714651 -0.000216813 -0.000050743 14 6 0.001778552 -0.003906549 -0.001222005 15 1 0.000343085 0.000105843 0.000512928 16 1 0.000514709 0.000537986 0.000617228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039932 RMS 0.001645961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004405978 RMS 0.000960527 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24446362D-04 EMin= 1.99141063D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221957 RMS(Int)= 0.00328482 Iteration 2 RMS(Cart)= 0.00487257 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R2 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R3 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R4 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R5 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R6 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R7 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R8 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R9 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R10 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R11 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R12 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R13 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R14 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R15 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 A1 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A2 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A3 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A4 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A5 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A6 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A7 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A8 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A9 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A10 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A11 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A12 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A13 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A14 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A15 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A16 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A17 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A18 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A19 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A20 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A21 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A22 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A23 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A24 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 D1 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D2 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D3 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D4 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D5 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D6 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D7 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D8 1.25296 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D9 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D10 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D11 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D12 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D15 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D16 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D17 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D18 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D19 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D20 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D21 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D22 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D23 2.23743 -0.00070 -0.04944 -0.04670 -0.09610 2.14133 D24 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D25 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D26 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D27 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D28 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D29 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.378573 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945424 -0.267016 -1.626598 2 1 0 -2.209246 -0.259918 -2.409508 3 1 0 -3.953077 -0.040944 -1.920216 4 6 0 -2.634062 -0.546984 -0.381672 5 1 0 -3.396665 -0.544858 0.375752 6 6 0 -1.244625 -0.873590 0.103526 7 1 0 -1.227618 -1.880704 0.514460 8 1 0 -0.553163 -0.851028 -0.732189 9 6 0 -0.769023 0.118367 1.200888 10 1 0 0.284082 -0.062699 1.402788 11 1 0 -0.867454 1.131743 0.829581 12 6 0 -1.557532 -0.043318 2.476073 13 1 0 -1.451585 -0.997451 2.963973 14 6 0 -2.325713 0.880004 3.009898 15 1 0 -2.441654 1.847487 2.557404 16 1 0 -2.852338 0.718182 3.931381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074689 0.000000 3 H 1.073632 1.824364 0.000000 4 C 1.313456 2.091649 2.088778 0.000000 5 H 2.071285 3.041189 2.415573 1.074830 0.000000 6 C 2.500795 2.760874 3.482031 1.507522 2.193957 7 H 3.184175 3.484269 4.091514 2.135403 2.551174 8 H 2.619914 2.430108 3.691485 2.132005 3.067047 9 C 3.588860 3.905419 4.461487 2.534868 2.832882 10 H 4.432677 4.559516 5.384825 3.454619 3.851646 11 H 3.508176 3.772111 4.296236 2.721427 3.068202 12 C 4.336841 4.933614 5.006595 3.095045 2.836424 13 H 4.882462 5.476523 5.570249 3.576942 3.269108 14 C 4.816304 5.539219 5.272805 3.692441 3.180549 15 H 4.714953 5.400499 5.089170 3.795877 3.375643 16 H 5.645388 6.448033 6.002423 4.500080 3.812356 6 7 8 9 10 6 C 0.000000 7 H 1.087858 0.000000 8 H 1.084919 1.751929 0.000000 9 C 1.553828 2.162817 2.173272 0.000000 10 H 2.163925 2.525768 2.424988 1.087464 0.000000 11 H 2.165820 3.050222 2.543479 1.083739 1.755361 12 C 2.533030 2.707905 3.457469 1.507973 2.131632 13 H 2.870598 2.613506 3.806602 2.195315 2.514677 14 C 3.562421 3.880016 4.487941 2.505173 3.206637 15 H 3.854693 4.421189 4.655084 2.761827 3.523008 16 H 4.446454 4.590127 5.431161 3.486484 4.103740 11 12 13 14 15 11 H 0.000000 12 C 2.137268 0.000000 13 H 3.070881 1.076866 0.000000 14 C 2.635086 1.314380 2.071484 0.000000 15 H 2.444539 2.088883 3.039607 1.074345 0.000000 16 H 3.705667 2.091489 2.416895 1.073616 1.825324 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 -2.537913 -0.680114 0.179670 2 1 0 -3.146061 0.066844 0.656291 3 1 0 -2.957653 -1.666441 0.119140 4 6 0 -1.352046 -0.401753 -0.311656 5 1 0 -0.771169 -1.174192 -0.781953 6 6 0 -0.699822 0.956535 -0.263920 7 1 0 -0.530214 1.317022 -1.276203 8 1 0 -1.363398 1.661322 0.225968 9 6 0 0.661918 0.916371 0.483364 10 1 0 1.012659 1.935874 0.625393 11 1 0 0.516260 0.474914 1.462337 12 6 0 1.696059 0.134670 -0.287011 13 1 0 1.967918 0.549802 -1.242730 14 6 0 2.269257 -0.972336 0.129616 15 1 0 2.032366 -1.404999 1.084029 16 1 0 3.014577 -1.480385 -0.452652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241866 1.9333992 1.6618955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8193599831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692592715 A.U. after 12 cycles Convg = 0.8437D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898169 0.000234617 -0.003595529 2 1 0.000077592 0.000204945 -0.000129900 3 1 0.000170363 0.000341301 0.000028495 4 6 0.000128555 -0.001226781 0.004085151 5 1 -0.000383695 0.000267351 0.000045240 6 6 0.001206290 -0.000488934 -0.000726658 7 1 -0.000000589 0.000424894 -0.000165914 8 1 0.000248372 0.000232039 0.000609122 9 6 -0.000829848 0.000320984 -0.001543819 10 1 -0.000849197 -0.000266237 0.000108917 11 1 0.000432466 -0.000028513 -0.000282732 12 6 0.002852136 -0.001739221 0.000588579 13 1 -0.000508480 -0.000472258 -0.000073957 14 6 -0.000395667 0.002527764 0.001829294 15 1 -0.000617813 0.000044340 -0.000170464 16 1 -0.000632315 -0.000376291 -0.000605825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085151 RMS 0.001143840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824624 RMS 0.000693582 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76911824D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928850 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R2 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R3 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R4 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R5 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R6 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R7 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R8 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R9 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R10 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R11 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R12 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R13 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R14 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R15 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 A1 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A2 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A3 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A4 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A5 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A6 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A7 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A8 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A9 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A10 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A11 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A12 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A13 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A14 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A15 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A16 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A17 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A18 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A19 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A20 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A21 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A22 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A23 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A24 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 D1 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D2 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D3 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D4 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D5 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D6 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D7 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D8 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D9 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D10 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D11 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D12 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D15 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D16 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D17 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D18 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D19 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D20 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D21 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D22 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D23 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D24 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D25 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D26 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D27 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D28 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D29 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.029159 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948347 -0.268886 -1.624190 2 1 0 -2.211633 -0.250401 -2.406623 3 1 0 -3.955813 -0.039201 -1.915170 4 6 0 -2.635109 -0.556444 -0.378468 5 1 0 -3.397917 -0.560008 0.379182 6 6 0 -1.241051 -0.875154 0.102088 7 1 0 -1.216606 -1.881835 0.512484 8 1 0 -0.549330 -0.845835 -0.732787 9 6 0 -0.768737 0.118648 1.198411 10 1 0 0.281977 -0.069437 1.402402 11 1 0 -0.859013 1.131843 0.824344 12 6 0 -1.555919 -0.039211 2.476924 13 1 0 -1.467015 -1.000151 2.955610 14 6 0 -2.320693 0.888262 3.013904 15 1 0 -2.435704 1.857063 2.563647 16 1 0 -2.864187 0.718019 3.923784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074845 0.000000 3 H 1.073504 1.824362 0.000000 4 C 1.316294 2.094375 2.091232 0.000000 5 H 2.073732 3.043655 2.417961 1.075138 0.000000 6 C 2.502491 2.761518 3.483975 1.508611 2.197310 7 H 3.188402 3.488960 4.097811 2.136026 2.554038 8 H 2.623500 2.433007 3.694972 2.135360 3.071257 9 C 3.587194 3.900567 4.458335 2.534885 2.836247 10 H 4.431144 4.556261 5.382013 3.452255 3.850878 11 H 3.510368 3.765546 4.297261 2.729760 3.083272 12 C 4.337136 4.931896 5.004996 3.096038 2.839843 13 H 4.868641 5.465357 5.553561 3.560533 3.249629 14 C 4.821292 5.539906 5.275374 3.700570 3.193691 15 H 4.724452 5.403258 5.095719 3.810620 3.397054 16 H 5.635697 6.437214 5.988189 4.492895 3.805578 6 7 8 9 10 6 C 0.000000 7 H 1.087396 0.000000 8 H 1.084599 1.751928 0.000000 9 C 1.553269 2.161715 2.169768 0.000000 10 H 2.158613 2.514457 2.419276 1.086733 0.000000 11 H 2.166943 3.050801 2.536094 1.083809 1.754731 12 C 2.537280 2.714668 3.459207 1.509692 2.129172 13 H 2.865182 2.609394 3.803976 2.197055 2.517470 14 C 3.571264 3.892241 4.492495 2.509359 3.207493 15 H 3.866714 4.435406 4.661603 2.768526 3.527843 16 H 4.447261 4.594642 5.430273 3.489672 4.108016 11 12 13 14 15 11 H 0.000000 12 C 2.141977 0.000000 13 H 3.075282 1.077242 0.000000 14 C 2.643863 1.316598 2.073226 0.000000 15 H 2.457045 2.092223 3.042312 1.074492 0.000000 16 H 3.714633 2.092455 2.416932 1.073429 1.825100 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 -2.536392 -0.685087 0.182158 2 1 0 -3.141029 0.057708 0.669971 3 1 0 -2.952002 -1.673258 0.125618 4 6 0 -1.352452 -0.401390 -0.318274 5 1 0 -0.773020 -1.171607 -0.794664 6 6 0 -0.703111 0.959189 -0.262696 7 1 0 -0.535037 1.326031 -1.272453 8 1 0 -1.363869 1.661238 0.234175 9 6 0 0.659087 0.917000 0.482476 10 1 0 1.009177 1.937160 0.615513 11 1 0 0.514805 0.483755 1.465391 12 6 0 1.696554 0.135286 -0.286781 13 1 0 1.952407 0.537892 -1.252647 14 6 0 2.276242 -0.969714 0.133182 15 1 0 2.044420 -1.401937 1.089203 16 1 0 3.004575 -1.488682 -0.460496 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973977 1.9310185 1.6600095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6503338099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692658896 A.U. after 10 cycles Convg = 0.3850D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055469 0.000150035 -0.000013173 2 1 0.000000245 -0.000053124 0.000035428 3 1 -0.000001789 -0.000061151 0.000007753 4 6 0.000034287 -0.000096875 0.000064606 5 1 -0.000006483 0.000061507 -0.000066706 6 6 -0.000233062 -0.000194606 -0.000027417 7 1 0.000068654 0.000114341 -0.000090760 8 1 -0.000095235 0.000110338 0.000180473 9 6 0.000073096 0.000180254 0.000099719 10 1 -0.000018438 0.000073554 0.000090940 11 1 0.000013685 -0.000137634 0.000016936 12 6 -0.000073395 -0.000075835 -0.000152072 13 1 0.000034380 0.000017005 0.000090446 14 6 -0.000118211 -0.000118233 -0.000408973 15 1 0.000082254 0.000031167 0.000060587 16 1 0.000184543 -0.000000745 0.000112211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408973 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293998 RMS 0.000089679 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46284664D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346745 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R2 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R3 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R4 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R5 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R6 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R7 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R8 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R9 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R10 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R11 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R12 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R13 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R14 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R15 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 A1 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A2 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A3 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A4 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A5 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A6 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A7 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A8 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A9 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A10 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A11 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A12 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A13 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A14 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A15 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A16 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A17 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A18 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A19 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A20 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A21 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A22 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A23 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A24 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 D1 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D2 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D3 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D4 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D5 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D6 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D7 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D8 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D9 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D10 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D11 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D12 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D15 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D16 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D17 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D18 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D19 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D20 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D21 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D22 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D23 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D24 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D25 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D26 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D27 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D28 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D29 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014109 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947705 -0.270566 -1.626468 2 1 0 -2.210360 -0.257550 -2.408371 3 1 0 -3.954537 -0.040330 -1.919102 4 6 0 -2.636077 -0.554610 -0.379449 5 1 0 -3.399298 -0.552542 0.377723 6 6 0 -1.242613 -0.874119 0.102221 7 1 0 -1.217681 -1.881192 0.511064 8 1 0 -0.550438 -0.842912 -0.731873 9 6 0 -0.769836 0.118803 1.199021 10 1 0 0.280986 -0.068535 1.402821 11 1 0 -0.860877 1.132014 0.825705 12 6 0 -1.555785 -0.040422 2.477651 13 1 0 -1.464363 -1.000498 2.957662 14 6 0 -2.320660 0.886732 3.014727 15 1 0 -2.436205 1.855602 2.564769 16 1 0 -2.859647 0.717397 3.927443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073478 1.824480 0.000000 4 C 1.316377 2.094279 2.091256 0.000000 5 H 2.073699 3.043504 2.417862 1.075090 0.000000 6 C 2.501995 2.760392 3.483602 1.508587 2.197863 7 H 3.186871 3.484929 4.096934 2.136512 2.557839 8 H 2.621978 2.430768 3.693446 2.134763 3.071078 9 C 3.588608 3.902566 4.459858 2.535332 2.835366 10 H 4.431913 4.557161 5.382901 3.452827 3.850919 11 H 3.512155 3.769779 4.298731 2.729182 3.079285 12 C 4.339839 4.934453 5.008538 3.097490 2.840864 13 H 4.873126 5.468345 5.559292 3.564834 3.255876 14 C 4.824232 5.543603 5.279362 3.700998 3.191984 15 H 4.727441 5.408193 5.099509 3.810183 3.392622 16 H 5.641786 6.443185 5.996251 4.496366 3.808475 6 7 8 9 10 6 C 0.000000 7 H 1.087185 0.000000 8 H 1.084340 1.751609 0.000000 9 C 1.553185 2.161904 2.168267 0.000000 10 H 2.159139 2.515345 2.418231 1.086673 0.000000 11 H 2.166500 3.050528 2.534315 1.083628 1.754489 12 C 2.536887 2.714814 3.457710 1.509292 2.128327 13 H 2.866825 2.611956 3.804309 2.197276 2.516412 14 C 3.570080 3.891824 4.490252 2.508297 3.206140 15 H 3.865254 4.434652 4.658964 2.767404 3.526409 16 H 4.447476 4.595689 5.429202 3.488540 4.105482 11 12 13 14 15 11 H 0.000000 12 C 2.141595 0.000000 13 H 3.075231 1.077272 0.000000 14 C 2.642526 1.316472 2.073195 0.000000 15 H 2.455521 2.092280 3.042393 1.074487 0.000000 16 H 3.713188 2.091947 2.416290 1.073421 1.825293 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 -2.538840 -0.682838 0.181127 2 1 0 -3.144081 0.062825 0.663714 3 1 0 -2.955983 -1.670409 0.125900 4 6 0 -1.352952 -0.402466 -0.316780 5 1 0 -0.772798 -1.175408 -0.787738 6 6 0 -0.702563 0.957642 -0.262602 7 1 0 -0.535581 1.324914 -1.272156 8 1 0 -1.362062 1.659598 0.235508 9 6 0 0.659740 0.916076 0.482235 10 1 0 1.010017 1.936031 0.615864 11 1 0 0.515640 0.482348 1.464765 12 6 0 1.697309 0.135573 -0.287329 13 1 0 1.955482 0.539734 -1.251962 14 6 0 2.276630 -0.969419 0.132762 15 1 0 2.044622 -1.401880 1.088624 16 1 0 3.008798 -1.485158 -0.458995 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122855 1.9291348 1.6589943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6529836321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661028 A.U. after 9 cycles Convg = 0.6095D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013934 -0.000066522 0.000084783 2 1 -0.000004485 0.000004707 0.000006930 3 1 -0.000001911 0.000001668 -0.000005975 4 6 0.000087812 0.000161582 -0.000027257 5 1 0.000000904 -0.000051983 -0.000009954 6 6 -0.000029125 -0.000039956 -0.000056497 7 1 0.000013924 0.000010029 -0.000003025 8 1 -0.000025862 -0.000031102 -0.000045492 9 6 -0.000074547 -0.000040354 0.000073119 10 1 0.000027497 0.000004343 -0.000012630 11 1 -0.000001074 -0.000006653 -0.000002137 12 6 -0.000009135 0.000043519 -0.000050973 13 1 0.000003362 0.000022272 0.000004874 14 6 0.000055832 0.000010595 0.000042026 15 1 -0.000009400 -0.000020434 0.000002220 16 1 -0.000047726 -0.000001710 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161582 RMS 0.000042171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095985 RMS 0.000027948 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28565135D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103501 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R2 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R3 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R4 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R5 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R6 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R7 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R8 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R9 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R10 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R11 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R12 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R13 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R14 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R15 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 A1 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A2 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A3 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A4 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A5 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A6 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A7 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A8 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A9 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A10 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A11 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A12 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A13 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A14 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A15 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A16 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A17 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A18 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A19 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A20 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A21 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A22 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A23 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A24 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 D1 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D2 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D3 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D4 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D5 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D6 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D7 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D8 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D9 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D10 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D11 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D12 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D15 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D16 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D17 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D18 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D19 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D20 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D21 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D22 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D23 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D24 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D25 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D26 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D27 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D28 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D29 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004092 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947907 -0.270029 -1.625671 2 1 0 -2.210706 -0.255692 -2.407674 3 1 0 -3.955010 -0.040575 -1.918004 4 6 0 -2.635779 -0.554614 -0.378984 5 1 0 -3.398993 -0.554708 0.378172 6 6 0 -1.242270 -0.874255 0.101997 7 1 0 -1.217024 -1.881484 0.510386 8 1 0 -0.550572 -0.842711 -0.732490 9 6 0 -0.769484 0.118380 1.199155 10 1 0 0.281241 -0.069255 1.403316 11 1 0 -0.859992 1.131586 0.825736 12 6 0 -1.555983 -0.040252 2.477476 13 1 0 -1.464994 -1.000190 2.957812 14 6 0 -2.320809 0.887176 3.014119 15 1 0 -2.436089 1.855912 2.563850 16 1 0 -2.860726 0.717982 3.926345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073483 1.824459 0.000000 4 C 1.316298 2.094188 2.091217 0.000000 5 H 2.073622 3.043415 2.417832 1.075073 0.000000 6 C 2.501823 2.760242 3.483444 1.508436 2.197689 7 H 3.186767 3.485065 4.096656 2.136452 2.557109 8 H 2.621631 2.430407 3.693110 2.134491 3.070833 9 C 3.588318 3.902085 4.459767 2.535054 2.835733 10 H 4.431982 4.557215 5.383105 3.452705 3.851066 11 H 3.511881 3.768808 4.298977 2.729110 3.080654 12 C 4.338901 4.933535 5.007552 3.096755 2.840498 13 H 4.872420 5.467980 5.558293 3.564194 3.254743 14 C 4.822864 5.542031 5.277989 3.700150 3.192135 15 H 4.725851 5.406082 5.098117 3.809303 3.393444 16 H 5.639915 6.441301 5.994103 4.495104 3.807755 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084347 1.751556 0.000000 9 C 1.553256 2.161979 2.168610 0.000000 10 H 2.159292 2.515214 2.419053 1.086698 0.000000 11 H 2.166410 3.050494 2.534099 1.083614 1.754432 12 C 2.537100 2.715598 3.458131 1.509255 2.128392 13 H 2.867254 2.613056 3.805166 2.197227 2.516433 14 C 3.570202 3.892621 4.490359 2.508337 3.206261 15 H 3.865196 4.435196 4.658712 2.767487 3.526612 16 H 4.447500 4.596493 5.429301 3.488607 4.105773 11 12 13 14 15 11 H 0.000000 12 C 2.141461 0.000000 13 H 3.075101 1.077257 0.000000 14 C 2.642488 1.316461 2.073100 0.000000 15 H 2.455560 2.092245 3.042294 1.074467 0.000000 16 H 3.713190 2.092007 2.416245 1.073449 1.825265 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 -2.538034 -0.683393 0.181306 2 1 0 -3.143090 0.061577 0.665173 3 1 0 -2.955099 -1.670947 0.125109 4 6 0 -1.352524 -0.402242 -0.316850 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 1 0 -0.536330 1.325810 -1.271886 8 1 0 -1.362718 1.659381 0.236014 9 6 0 0.659780 0.916492 0.481948 10 1 0 1.010301 1.936428 0.615276 11 1 0 0.515741 0.483149 1.464641 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 2.043858 -1.401904 1.088871 16 1 0 3.007622 -1.486172 -0.458918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6622608307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661204 A.U. after 8 cycles Convg = 0.4627D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009932 0.000000255 -0.000006150 2 1 0.000001232 0.000007033 -0.000002117 3 1 0.000002706 0.000010080 -0.000001167 4 6 -0.000007402 -0.000057095 0.000010742 5 1 -0.000002187 0.000021459 0.000002747 6 6 0.000011718 0.000022744 0.000001409 7 1 -0.000007012 0.000000492 0.000003782 8 1 0.000015633 -0.000001245 -0.000003130 9 6 -0.000001709 -0.000004909 0.000015910 10 1 0.000009072 -0.000004273 -0.000010158 11 1 -0.000001118 0.000008347 -0.000007627 12 6 0.000005098 -0.000011439 -0.000018915 13 1 -0.000002439 0.000001046 0.000002120 14 6 -0.000014697 0.000002915 0.000007235 15 1 -0.000000400 -0.000000505 0.000001676 16 1 0.000001438 0.000005096 0.000003643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057095 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018339 RMS 0.000006658 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01413208D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032596 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R4 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R5 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R6 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R7 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R8 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R9 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R10 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R11 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R14 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R15 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 A1 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A2 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A3 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A4 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A5 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A6 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A7 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A8 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A9 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A10 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A11 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A12 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A13 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A14 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A15 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A16 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A17 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A18 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A19 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A20 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A21 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A22 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A23 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A24 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 D1 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D2 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D3 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D4 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D5 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D6 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D7 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D8 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D9 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D10 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D11 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D12 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D15 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D16 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D17 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D18 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D19 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D20 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D21 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D22 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D23 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D24 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D25 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D26 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D27 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D28 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D29 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.961 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7757 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9151 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5323 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5465 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7278 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7393 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7776 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5313 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6429 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3199 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4616 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1902 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8692 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0621 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2812 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7806 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8428 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3763 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6968 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6333 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4649 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5191 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.5717 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8859 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3806 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.672 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2145 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9858 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6738 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7887 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8993 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5434 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2862 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0258 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6183 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4583 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2126 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5227 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8064 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8111 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.518 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3356 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8457 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9931 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947907 -0.270029 -1.625671 2 1 0 -2.210706 -0.255692 -2.407674 3 1 0 -3.955010 -0.040575 -1.918004 4 6 0 -2.635779 -0.554614 -0.378984 5 1 0 -3.398993 -0.554708 0.378172 6 6 0 -1.242270 -0.874255 0.101997 7 1 0 -1.217024 -1.881484 0.510386 8 1 0 -0.550572 -0.842711 -0.732490 9 6 0 -0.769484 0.118380 1.199155 10 1 0 0.281241 -0.069255 1.403316 11 1 0 -0.859992 1.131586 0.825736 12 6 0 -1.555983 -0.040252 2.477476 13 1 0 -1.464994 -1.000190 2.957812 14 6 0 -2.320809 0.887176 3.014119 15 1 0 -2.436089 1.855912 2.563850 16 1 0 -2.860726 0.717982 3.926345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073483 1.824459 0.000000 4 C 1.316298 2.094188 2.091217 0.000000 5 H 2.073622 3.043415 2.417832 1.075073 0.000000 6 C 2.501823 2.760242 3.483444 1.508436 2.197689 7 H 3.186767 3.485065 4.096656 2.136452 2.557109 8 H 2.621631 2.430407 3.693110 2.134491 3.070833 9 C 3.588318 3.902085 4.459767 2.535054 2.835733 10 H 4.431982 4.557215 5.383105 3.452705 3.851066 11 H 3.511881 3.768808 4.298977 2.729110 3.080654 12 C 4.338901 4.933535 5.007552 3.096755 2.840498 13 H 4.872420 5.467980 5.558293 3.564194 3.254743 14 C 4.822864 5.542031 5.277989 3.700150 3.192135 15 H 4.725851 5.406082 5.098117 3.809303 3.393444 16 H 5.639915 6.441301 5.994103 4.495104 3.807755 6 7 8 9 10 6 C 0.000000 7 H 1.087167 0.000000 8 H 1.084347 1.751556 0.000000 9 C 1.553256 2.161979 2.168610 0.000000 10 H 2.159292 2.515214 2.419053 1.086698 0.000000 11 H 2.166410 3.050494 2.534099 1.083614 1.754432 12 C 2.537100 2.715598 3.458131 1.509255 2.128392 13 H 2.867254 2.613056 3.805166 2.197227 2.516433 14 C 3.570202 3.892621 4.490359 2.508337 3.206261 15 H 3.865196 4.435196 4.658712 2.767487 3.526612 16 H 4.447500 4.596493 5.429301 3.488607 4.105773 11 12 13 14 15 11 H 0.000000 12 C 2.141461 0.000000 13 H 3.075101 1.077257 0.000000 14 C 2.642488 1.316461 2.073100 0.000000 15 H 2.455560 2.092245 3.042294 1.074467 0.000000 16 H 3.713190 2.092007 2.416245 1.073449 1.825265 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 -2.538034 -0.683393 0.181306 2 1 0 -3.143090 0.061577 0.665173 3 1 0 -2.955099 -1.670947 0.125109 4 6 0 -1.352524 -0.402242 -0.316850 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 1 0 -0.536330 1.325810 -1.271886 8 1 0 -1.362718 1.659381 0.236014 9 6 0 0.659780 0.916492 0.481948 10 1 0 1.010301 1.936428 0.615276 11 1 0 0.515741 0.483149 1.464641 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 2.043858 -1.401904 1.088871 16 1 0 3.007622 -1.486172 -0.458918 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.399800 0.396779 0.544575 -0.038965 -0.080362 2 H 0.399800 0.472540 -0.021970 -0.054821 0.002189 -0.001840 3 H 0.396779 -0.021970 0.467841 -0.051776 -0.001941 0.002671 4 C 0.544575 -0.054821 -0.051776 5.290708 0.394986 0.265647 5 H -0.038965 0.002189 -0.001941 0.394986 0.441876 -0.039532 6 C -0.080362 -0.001840 0.002671 0.265647 -0.039532 5.462602 7 H 0.000660 0.000083 -0.000066 -0.048369 -0.000046 0.383749 8 H 0.001974 0.002397 0.000058 -0.050626 0.002173 0.393966 9 C 0.000544 0.000012 -0.000070 -0.090448 -0.001728 0.248865 10 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044831 11 H 0.000861 0.000046 -0.000011 -0.000313 0.000339 -0.041339 12 C 0.000198 -0.000001 0.000001 -0.000168 0.004259 -0.091464 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000110 0.001673 0.000615 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000660 0.001974 0.000544 -0.000026 0.000861 0.000198 2 H 0.000083 0.002397 0.000012 -0.000001 0.000046 -0.000001 3 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 4 C -0.048369 -0.050626 -0.090448 0.004085 -0.000313 -0.000168 5 H -0.000046 0.002173 -0.001728 0.000020 0.000339 0.004259 6 C 0.383749 0.393966 0.248865 -0.044831 -0.041339 -0.091464 7 H 0.514247 -0.023284 -0.048713 -0.000458 0.003157 -0.001453 8 H -0.023284 0.491681 -0.037509 -0.002192 -0.000745 0.003525 9 C -0.048713 -0.037509 5.455926 0.386852 0.388733 0.270163 10 H -0.000458 -0.002192 0.386852 0.503833 -0.021922 -0.048704 11 H 0.003157 -0.000745 0.388733 -0.021922 0.489418 -0.048858 12 C -0.001453 0.003525 0.270163 -0.048704 -0.048858 5.288898 13 H 0.001978 -0.000037 -0.040631 -0.000654 0.002209 0.397757 14 C 0.000180 -0.000048 -0.078907 0.001060 0.001850 0.541977 15 H 0.000006 0.000000 -0.001787 0.000055 0.002248 -0.054379 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051582 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000066 0.000002 5 H 0.000078 0.001673 0.000050 0.000035 6 C 0.000038 0.000615 0.000001 -0.000071 7 H 0.001978 0.000180 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040631 -0.078907 -0.001787 0.002579 10 H -0.000654 0.001060 0.000055 -0.000063 11 H 0.002209 0.001850 0.002248 0.000054 12 C 0.397757 0.541977 -0.054379 -0.051582 13 H 0.460404 -0.041055 0.002299 -0.002096 14 C -0.041055 5.195652 0.399411 0.395995 15 H 0.002299 0.399411 0.464950 -0.021368 16 H -0.002096 0.395995 -0.021368 0.466347 Mulliken atomic charges: 1 1 C -0.421825 2 H 0.201568 3 H 0.208482 4 C -0.203812 5 H 0.234535 6 C -0.458715 7 H 0.218329 8 H 0.218668 9 C -0.453880 10 H 0.222945 11 H 0.224273 12 C -0.210168 13 H 0.219557 14 C -0.418567 15 H 0.208445 16 H 0.210166 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 4 C 0.030723 6 C -0.021718 9 C -0.006662 12 C 0.009388 14 C 0.000044 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622608307D+02 E-N=-9.735414217897D+02 KE= 2.312811750529D+02 1|1|UNPC-CHWS-280|FOpt|RHF|3-21G|C6H10|HL3010|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.947906749,-0.27 00288683,-1.6256705874|H,-2.2107060257,-0.255692187,-2.4076741208|H,-3 .9550102871,-0.0405745552,-1.9180035004|C,-2.635778611,-0.5546142172,- 0.3789840725|H,-3.398993284,-0.5547079396,0.378172153|C,-1.2422699727, -0.8742545402,0.1019967835|H,-1.2170244404,-1.8814843786,0.5103861984| H,-0.5505724432,-0.8427108234,-0.7324897679|C,-0.7694836487,0.11837982 38,1.1991548112|H,0.2812414383,-0.0692546065,1.4033160161|H,-0.8599917 981,1.1315859891,0.8257359879|C,-1.5559828956,-0.040252408,2.477476026 5|H,-1.4649937252,-1.0001901489,2.9578117717|C,-2.3208090612,0.8871763 097,3.0141188067|H,-2.4360893686,1.8559119751,2.5638504417|H,-2.860726 0378,0.7179819952,3.9263445422||Version=EM64W-G09RevC.01|State=1-A|HF= -231.6926612|RMSD=4.627e-009|RMSF=1.176e-005|Dipole=0.1123007,-0.04858 47,0.0546074|Quadrupole=0.3576507,-0.5156829,0.1580323,-1.0482756,-1.1 85652,-1.0754137|PG=C01 [X(C6H10)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:50:03 2012.