Entering Link 1 = C:\G09W\l1.exe PID= 748. 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=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_G2_OP.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 2.36956 -0.686 0.48293 H 2.76313 -0.97225 1.43585 H 3.14298 -0.74343 -0.25424 C 1.83932 0.75782 0.55924 H 1.0659 0.81525 1.29641 H 2.6379 1.41732 0.82801 C 1.27288 1.16981 -0.81226 H 0.24241 0.99365 -1.04031 C 1.2202 -1.63518 0.0961 H 0.35499 -1.71025 0.72114 C 1.30459 -2.37538 -1.03595 H 2.1698 -2.30031 -1.661 H 0.50601 -3.03487 -1.30472 C 2.07953 1.75549 -1.73033 H 3.10999 1.93166 -1.50228 H 1.68596 2.04174 -2.68325 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -120.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 0.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 120.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 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 2.369559 -0.685999 0.482932 2 1 0 2.763129 -0.972251 1.435855 3 1 0 3.142980 -0.743427 -0.254240 4 6 0 1.839322 0.757824 0.559241 5 1 0 1.065900 0.815253 1.296412 6 1 0 2.637901 1.417319 0.828013 7 6 0 1.272876 1.169814 -0.812256 8 1 0 0.242412 0.993647 -1.040311 9 6 0 1.220202 -1.635178 0.096101 10 1 0 0.354994 -1.710245 0.721145 11 6 0 1.304591 -2.375379 -1.035953 12 1 0 2.169800 -2.300313 -1.660996 13 1 0 0.506012 -3.034874 -1.304725 14 6 0 2.079529 1.755488 -1.730332 15 1 0 3.109993 1.931656 -1.502277 16 1 0 1.685959 2.041741 -2.683255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 3.109057 4.043534 3.471114 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.618121 3.107890 2.884581 2.685975 11 C 2.509019 3.194673 2.579538 3.556339 3.959424 12 H 2.691159 3.421443 2.312993 3.793530 4.435269 13 H 3.490808 4.106064 3.647992 4.431325 4.680050 14 C 3.308098 4.234691 3.091012 2.509019 3.327561 15 H 3.367701 4.145552 2.952076 2.691159 3.641061 16 H 4.234691 5.216465 3.972428 3.490808 4.210284 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 3.444314 2.948875 3.026256 0.000000 10 H 3.873596 3.389479 3.228999 1.070000 0.000000 11 C 4.431325 3.552385 3.532503 1.355200 2.105120 12 H 4.498341 3.683289 3.866555 2.105120 3.052261 13 H 5.377317 4.302326 4.045786 2.105120 2.425200 14 C 2.640315 1.355200 2.105120 3.946000 4.582038 15 H 2.432624 2.105120 3.052261 4.341477 5.079081 16 H 3.691218 2.105120 2.425200 4.632654 5.238206 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.259901 4.057399 5.060106 0.000000 15 H 4.693345 4.338054 5.611253 1.070000 0.000000 16 H 4.729693 4.486931 5.391163 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 0.584271 0.925907 -0.561477 2 1 0 0.989666 1.885841 -0.804542 3 1 0 0.397922 0.379003 -1.462071 4 6 0 -0.735272 1.106738 0.211639 5 1 0 -0.548924 1.653642 1.112233 6 1 0 -1.433050 1.645412 -0.394856 7 6 0 -1.318738 -0.274850 0.561470 8 1 0 -1.052556 -0.750452 1.482258 9 6 0 1.588550 0.150620 0.311423 10 1 0 1.894960 0.548580 1.256219 11 6 0 2.084233 -1.035667 -0.117050 12 1 0 1.777824 -1.433627 -1.061847 13 1 0 2.782012 -1.574341 0.489445 14 6 0 -2.169317 -0.888277 -0.296894 15 1 0 -2.435499 -0.412674 -1.217681 16 1 0 -2.574712 -1.848211 -0.053829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7349061 2.2600797 1.8785395 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 219.3850415486 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) = -231.682733617 A.U. after 12 cycles Convg = 0.4406D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17609 -11.17446 -11.16535 -11.16507 -11.15916 Alpha occ. eigenvalues -- -11.15625 -1.09492 -1.03495 -0.96892 -0.85976 Alpha occ. eigenvalues -- -0.76973 -0.74509 -0.65618 -0.63166 -0.59667 Alpha occ. eigenvalues -- -0.58290 -0.55511 -0.52835 -0.50095 -0.47867 Alpha occ. eigenvalues -- -0.46304 -0.35240 -0.34841 Alpha virt. eigenvalues -- 0.17727 0.19006 0.28440 0.29478 0.30716 Alpha virt. eigenvalues -- 0.31841 0.33915 0.36348 0.36754 0.37753 Alpha virt. eigenvalues -- 0.38453 0.38525 0.44638 0.48916 0.50821 Alpha virt. eigenvalues -- 0.57105 0.58586 0.85390 0.90674 0.94092 Alpha virt. eigenvalues -- 0.95532 0.96650 1.01639 1.02475 1.03685 Alpha virt. eigenvalues -- 1.07424 1.09523 1.09614 1.10028 1.15898 Alpha virt. eigenvalues -- 1.18426 1.19565 1.29376 1.32153 1.34778 Alpha virt. eigenvalues -- 1.35511 1.38775 1.39316 1.40323 1.45235 Alpha virt. eigenvalues -- 1.46242 1.50920 1.56711 1.63172 1.66187 Alpha virt. eigenvalues -- 1.76231 1.77300 1.96865 2.16069 2.28946 Alpha virt. eigenvalues -- 2.50794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442978 0.382757 0.391882 0.238449 -0.045624 -0.040907 2 H 0.382757 0.505939 -0.021507 -0.046189 -0.001048 -0.001194 3 H 0.391882 -0.021507 0.482979 -0.043003 0.003176 -0.001302 4 C 0.238449 -0.046189 -0.043003 5.470442 0.386245 0.393504 5 H -0.045624 -0.001048 0.003176 0.386245 0.504227 -0.021872 6 H -0.040907 -0.001194 -0.001302 0.393504 -0.021872 0.482200 7 C -0.099508 0.004664 -0.001477 0.276796 -0.043606 -0.043794 8 H 0.000599 -0.000021 0.000070 -0.030931 -0.001147 0.001616 9 C 0.283611 -0.045764 -0.046037 -0.096119 -0.001414 0.003925 10 H -0.032187 -0.000132 0.001708 -0.000093 0.001423 -0.000029 11 C -0.084059 0.001112 0.000998 0.001029 0.000099 -0.000058 12 H -0.002026 0.000102 0.002161 0.000021 0.000004 0.000000 13 H 0.002694 -0.000060 0.000100 -0.000087 0.000002 0.000001 14 C 0.000711 -0.000043 0.002685 -0.089889 0.002743 -0.000438 15 H 0.000167 -0.000005 0.000381 -0.001968 0.000059 0.001626 16 H -0.000049 0.000001 -0.000019 0.002508 -0.000055 0.000043 7 8 9 10 11 12 1 C -0.099508 0.000599 0.283611 -0.032187 -0.084059 -0.002026 2 H 0.004664 -0.000021 -0.045764 -0.000132 0.001112 0.000102 3 H -0.001477 0.000070 -0.046037 0.001708 0.000998 0.002161 4 C 0.276796 -0.030931 -0.096119 -0.000093 0.001029 0.000021 5 H -0.043606 -0.001147 -0.001414 0.001423 0.000099 0.000004 6 H -0.043794 0.001616 0.003925 -0.000029 -0.000058 0.000000 7 C 5.296016 0.399463 -0.004405 0.000100 0.001534 0.000177 8 H 0.399463 0.438219 0.001561 0.000023 0.000317 -0.000003 9 C -0.004405 0.001561 5.299378 0.397145 0.536121 -0.052589 10 H 0.000100 0.000023 0.397145 0.450110 -0.038947 0.001974 11 C 0.001534 0.000317 0.536121 -0.038947 5.204221 0.399250 12 H 0.000177 -0.000003 -0.052589 0.001974 0.399250 0.458152 13 H 0.000025 0.000006 -0.052112 -0.001226 0.393312 -0.018815 14 C 0.528259 -0.038768 -0.000171 0.000003 -0.000011 0.000067 15 H -0.054685 0.001963 -0.000002 0.000000 -0.000004 0.000000 16 H -0.050091 -0.001326 -0.000004 0.000000 -0.000002 0.000000 13 14 15 16 1 C 0.002694 0.000711 0.000167 -0.000049 2 H -0.000060 -0.000043 -0.000005 0.000001 3 H 0.000100 0.002685 0.000381 -0.000019 4 C -0.000087 -0.089889 -0.001968 0.002508 5 H 0.000002 0.002743 0.000059 -0.000055 6 H 0.000001 -0.000438 0.001626 0.000043 7 C 0.000025 0.528259 -0.054685 -0.050091 8 H 0.000006 -0.038768 0.001963 -0.001326 9 C -0.052112 -0.000171 -0.000002 -0.000004 10 H -0.001226 0.000003 0.000000 0.000000 11 C 0.393312 -0.000011 -0.000004 -0.000002 12 H -0.018815 0.000067 0.000000 0.000000 13 H 0.468184 0.000004 0.000000 0.000000 14 C 0.000004 5.225080 0.400311 0.394659 15 H 0.000000 0.400311 0.468325 -0.019161 16 H 0.000000 0.394659 -0.019161 0.463631 Mulliken atomic charges: 1 1 C -0.439488 2 H 0.221387 3 H 0.227205 4 C -0.460715 5 H 0.216789 6 H 0.226682 7 C -0.209467 8 H 0.228358 9 C -0.223123 10 H 0.220127 11 C -0.414910 12 H 0.211526 13 H 0.207972 14 C -0.425200 15 H 0.202992 16 H 0.209865 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009105 4 C -0.017244 7 C 0.018890 9 C -0.002996 11 C 0.004588 14 C -0.012342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 712.6554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1067 Y= 0.3458 Z= 0.1043 Tot= 0.3766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6690 YY= -37.9073 ZZ= -37.2150 XY= -0.0753 XZ= 2.2454 YZ= 0.0225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7386 YY= 1.0231 ZZ= 1.7155 XY= -0.0753 XZ= 2.2454 YZ= 0.0225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0392 YYY= 0.1722 ZZZ= 0.6482 XYY= -0.0832 XXY= -5.3634 XXZ= 0.0490 XZZ= 0.4801 YZZ= -0.1315 YYZ= 0.2235 XYZ= 1.7609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.6169 YYYY= -240.9472 ZZZZ= -106.1836 XXXY= -4.1041 XXXZ= 26.0028 YYYX= 3.3941 YYYZ= -1.7396 ZZZX= 4.2149 ZZZY= 1.4323 XXYY= -132.3325 XXZZ= -120.3780 YYZZ= -57.4081 XXYZ= -2.4896 YYXZ= -0.5972 ZZXY= -0.6623 N-N= 2.193850415486D+02 E-N=-9.769262188364D+02 KE= 2.311188812237D+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 -0.030731538 -0.007019776 0.001220730 2 1 0.005764198 -0.003366824 0.010139922 3 1 0.006042936 -0.001384953 -0.005210202 4 6 -0.009623019 -0.003466906 -0.024039569 5 1 -0.005706235 0.001737574 0.009187496 6 1 0.005414701 0.007520528 0.003296350 7 6 0.043669428 0.026278273 -0.018793558 8 1 -0.001567238 -0.002794308 0.002149385 9 6 0.028187362 -0.022932487 -0.045882422 10 1 -0.000783106 0.002800641 0.004712607 11 6 -0.010111832 0.026251614 0.046398134 12 1 -0.000713705 -0.002873452 -0.003858770 13 1 0.000814309 -0.002637267 -0.005056268 14 6 -0.037820575 -0.022762160 0.032739971 15 1 0.002835575 0.003238791 -0.003437736 16 1 0.004328739 0.001410712 -0.003566070 ------------------------------------------------------------------- Cartesian Forces: Max 0.046398134 RMS 0.017449083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043510064 RMS 0.009102783 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 DSYEVD returned Info= 128 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.48172109D-02 EMin= 2.36824092D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08022415 RMS(Int)= 0.00173070 Iteration 2 RMS(Cart)= 0.00287277 RMS(Int)= 0.00012703 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00012701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01205 0.00000 0.03113 0.03113 2.05314 R2 2.02201 0.00803 0.00000 0.02075 0.02075 2.04275 R3 2.91018 0.00982 0.00000 0.03272 0.03272 2.94290 R4 2.91018 -0.01243 0.00000 -0.04143 -0.04143 2.86874 R5 2.02201 0.01055 0.00000 0.02725 0.02725 2.04925 R6 2.02201 0.00950 0.00000 0.02455 0.02455 2.04656 R7 2.91018 -0.01087 0.00000 -0.03623 -0.03623 2.87394 R8 2.02201 0.00151 0.00000 0.00390 0.00390 2.02591 R9 2.56096 -0.04351 0.00000 -0.07852 -0.07852 2.48244 R10 2.02201 0.00319 0.00000 0.00824 0.00824 2.03025 R11 2.56096 -0.04326 0.00000 -0.07808 -0.07808 2.48288 R12 2.02201 0.00148 0.00000 0.00381 0.00381 2.02582 R13 2.02201 0.00229 0.00000 0.00591 0.00591 2.02792 R14 2.02201 0.00253 0.00000 0.00654 0.00654 2.02855 R15 2.02201 0.00196 0.00000 0.00507 0.00507 2.02707 A1 1.91063 0.00067 0.00000 -0.01460 -0.01481 1.89582 A2 1.91063 -0.00232 0.00000 -0.00686 -0.00688 1.90375 A3 1.91063 -0.00327 0.00000 -0.01303 -0.01319 1.89744 A4 1.91063 -0.00229 0.00000 -0.00511 -0.00525 1.90539 A5 1.91063 -0.00298 0.00000 -0.00915 -0.00942 1.90121 A6 1.91063 0.01020 0.00000 0.04875 0.04862 1.95926 A7 1.91063 -0.00316 0.00000 -0.01209 -0.01246 1.89817 A8 1.91063 0.00030 0.00000 0.00857 0.00867 1.91931 A9 1.91063 0.00772 0.00000 0.03961 0.03939 1.95002 A10 1.91063 -0.00048 0.00000 -0.02421 -0.02425 1.88638 A11 1.91063 -0.00026 0.00000 0.01052 0.01037 1.92100 A12 1.91063 -0.00412 0.00000 -0.02240 -0.02266 1.88797 A13 2.09440 -0.00925 0.00000 -0.04422 -0.04431 2.05009 A14 2.09440 0.01186 0.00000 0.05050 0.05041 2.14481 A15 2.09440 -0.00261 0.00000 -0.00628 -0.00637 2.08802 A16 2.09440 -0.01247 0.00000 -0.05980 -0.05981 2.03458 A17 2.09440 0.01579 0.00000 0.06725 0.06723 2.16163 A18 2.09440 -0.00332 0.00000 -0.00744 -0.00746 2.08694 A19 2.09440 0.00269 0.00000 0.01536 0.01535 2.10974 A20 2.09440 0.00399 0.00000 0.02284 0.02283 2.11722 A21 2.09440 -0.00668 0.00000 -0.03820 -0.03822 2.05618 A22 2.09440 0.00286 0.00000 0.01638 0.01638 2.11078 A23 2.09440 0.00396 0.00000 0.02267 0.02267 2.11707 A24 2.09440 -0.00683 0.00000 -0.03905 -0.03905 2.05534 D1 -1.04720 0.00013 0.00000 -0.02222 -0.02227 -1.06947 D2 1.04720 -0.00221 0.00000 -0.05403 -0.05416 0.99304 D3 3.14159 -0.00235 0.00000 -0.05196 -0.05184 3.08975 D4 3.14159 0.00214 0.00000 0.00299 0.00300 -3.13860 D5 -1.04720 -0.00020 0.00000 -0.02881 -0.02889 -1.07608 D6 1.04720 -0.00034 0.00000 -0.02674 -0.02657 1.02063 D7 1.04720 0.00095 0.00000 -0.01253 -0.01257 1.03463 D8 3.14159 -0.00139 0.00000 -0.04433 -0.04445 3.09714 D9 -1.04720 -0.00153 0.00000 -0.04226 -0.04214 -1.08933 D10 1.04720 0.00141 0.00000 0.00860 0.00845 1.05565 D11 -2.09440 0.00115 0.00000 -0.00112 -0.00116 -2.09555 D12 3.14159 -0.00161 0.00000 -0.02286 -0.02286 3.11873 D13 0.00000 -0.00187 0.00000 -0.03259 -0.03247 -0.03247 D14 -1.04720 0.00001 0.00000 -0.00487 -0.00489 -1.05209 D15 2.09440 -0.00025 0.00000 -0.01459 -0.01450 2.07989 D16 1.57080 -0.00178 0.00000 -0.06202 -0.06161 1.50918 D17 -1.57080 -0.00110 0.00000 -0.03668 -0.03649 -1.60729 D18 -0.52360 -0.00248 0.00000 -0.07791 -0.07795 -0.60155 D19 2.61799 -0.00180 0.00000 -0.05257 -0.05283 2.56516 D20 -2.61799 0.00079 0.00000 -0.04098 -0.04102 -2.65901 D21 0.52360 0.00147 0.00000 -0.01564 -0.01590 0.50770 D22 0.00000 -0.00120 0.00000 -0.03337 -0.03353 -0.03353 D23 3.14159 -0.00127 0.00000 -0.03494 -0.03509 3.10650 D24 -3.14159 -0.00052 0.00000 -0.00804 -0.00788 3.13371 D25 0.00000 -0.00059 0.00000 -0.00960 -0.00944 -0.00944 D26 0.00000 -0.00002 0.00000 0.00112 0.00120 0.00120 D27 3.14159 0.00040 0.00000 0.01123 0.01131 -3.13028 D28 -3.14159 -0.00029 0.00000 -0.00861 -0.00869 3.13291 D29 0.00000 0.00013 0.00000 0.00151 0.00143 0.00142 Item Value Threshold Converged? Maximum Force 0.043510 0.000450 NO RMS Force 0.009103 0.000300 NO Maximum Displacement 0.289837 0.001800 NO RMS Displacement 0.079285 0.001200 NO Predicted change in Energy=-7.961647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345676 -0.709744 0.457003 2 1 0 2.744324 -0.984515 1.429632 3 1 0 3.139953 -0.777016 -0.273144 4 6 0 1.827605 0.757711 0.515344 5 1 0 1.033649 0.818204 1.251508 6 1 0 2.626071 1.419700 0.826948 7 6 0 1.320940 1.230147 -0.838542 8 1 0 0.300157 1.016112 -1.086564 9 6 0 1.249797 -1.692026 0.084550 10 1 0 0.404298 -1.742113 0.745512 11 6 0 1.282776 -2.454382 -0.985037 12 1 0 2.112342 -2.415640 -1.662931 13 1 0 0.479610 -3.128029 -1.214660 14 6 0 2.083509 1.853825 -1.707556 15 1 0 3.106396 2.085031 -1.478292 16 1 0 1.708056 2.147810 -2.668417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086474 0.000000 3 H 1.080979 1.760405 0.000000 4 C 1.557314 2.170633 2.167800 0.000000 5 H 2.165013 2.491573 3.050542 1.084418 0.000000 6 H 2.179452 2.481423 2.509947 1.082992 1.754382 7 C 2.547881 3.474962 2.767161 1.520826 2.149544 8 H 3.089552 4.038280 3.455633 2.228448 2.458406 9 C 1.518074 2.131532 2.130229 2.553558 2.776647 10 H 2.217650 2.552978 3.074554 2.885810 2.684649 11 C 2.500600 3.182335 2.601818 3.586855 3.971652 12 H 2.731053 3.465756 2.381718 3.859549 4.485006 13 H 3.482063 4.088503 3.673029 4.461948 4.686331 14 C 3.365403 4.281916 3.177253 2.491634 3.306172 15 H 3.483509 4.243728 3.105611 2.715082 3.654167 16 H 4.282572 5.261113 4.042556 3.476061 4.193862 6 7 8 9 10 6 H 0.000000 7 C 2.124418 0.000000 8 H 3.038797 1.072066 0.000000 9 C 3.482545 3.065331 3.099571 0.000000 10 H 3.865225 3.490528 3.312877 1.074360 0.000000 11 C 4.482883 3.687638 3.608349 1.313884 2.067330 12 H 4.601439 3.820693 3.923409 2.078771 3.028474 13 H 5.427457 4.454548 4.150002 2.084044 2.401814 14 C 2.628031 1.313648 2.065851 4.059529 4.665626 15 H 2.446938 2.080375 3.028369 4.489498 5.185911 16 H 3.686525 2.083364 2.401078 4.746911 5.337246 11 12 13 14 15 11 C 0.000000 12 H 1.072017 0.000000 13 H 1.073127 1.836915 0.000000 14 C 4.441155 4.269796 5.256835 0.000000 15 H 4.916825 4.612838 5.843415 1.073460 0.000000 16 H 4.918821 4.690365 5.608651 1.072681 1.837306 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 0.607553 0.897910 -0.538262 2 1 0 1.005499 1.880979 -0.774141 3 1 0 0.429930 0.366501 -1.462692 4 6 0 -0.740630 1.063879 0.223372 5 1 0 -0.555319 1.600091 1.147547 6 1 0 -1.431916 1.648061 -0.371377 7 6 0 -1.388499 -0.279582 0.520506 8 1 0 -1.091611 -0.783718 1.418855 9 6 0 1.638474 0.137761 0.276553 10 1 0 1.924037 0.572774 1.216482 11 6 0 2.174162 -1.001262 -0.100219 12 1 0 1.898558 -1.457942 -1.030115 13 1 0 2.892879 -1.509520 0.513557 14 6 0 -2.260438 -0.844402 -0.283467 15 1 0 -2.577852 -0.355152 -1.184689 16 1 0 -2.677937 -1.807892 -0.064322 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1154431 2.1169102 1.7936230 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 218.8798269507 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) = -231.690569289 A.U. after 12 cycles Convg = 0.2474D-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 -0.006563019 -0.001704803 0.000085699 2 1 0.001092391 0.001431010 0.000114460 3 1 0.002135295 0.000920880 0.000111730 4 6 -0.003422183 -0.000810657 -0.005251286 5 1 0.000032907 0.000932805 0.000693967 6 1 0.001655809 -0.002031479 0.002615669 7 6 0.001912651 -0.003093233 0.005358637 8 1 -0.001483200 -0.002517141 0.000497978 9 6 0.003658991 0.005216739 0.000860927 10 1 -0.000586092 0.000959588 0.002429934 11 6 -0.001849880 0.000202460 0.000458295 12 1 -0.000073576 -0.001957623 -0.002562303 13 1 0.001291943 -0.001110148 -0.001648400 14 6 -0.001229248 0.000714553 -0.000649894 15 1 0.001402023 0.001485367 -0.002393486 16 1 0.002025190 0.001361682 -0.000721928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006563019 RMS 0.002270385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005457701 RMS 0.001860573 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= -7.84D-03 DEPred=-7.96D-03 R= 9.84D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1910D-01 Trust test= 9.84D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00239 0.01243 0.01250 Eigenvalues --- 0.02680 0.02681 0.02682 0.02699 0.04033 Eigenvalues --- 0.04072 0.05303 0.05328 0.09080 0.09165 Eigenvalues --- 0.12699 0.12772 0.14590 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.20772 0.21988 Eigenvalues --- 0.22001 0.22792 0.27772 0.28519 0.29093 Eigenvalues --- 0.36732 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37483 Eigenvalues --- 0.53924 0.61850 RFO step: Lambda=-2.13140782D-03 EMin= 2.35396401D-03 Quartic linear search produced a step of 0.03900. Iteration 1 RMS(Cart)= 0.11577380 RMS(Int)= 0.00696309 Iteration 2 RMS(Cart)= 0.00971393 RMS(Int)= 0.00005937 Iteration 3 RMS(Cart)= 0.00004575 RMS(Int)= 0.00004287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05314 0.00014 0.00121 0.00154 0.00275 2.05589 R2 2.04275 0.00144 0.00081 0.00471 0.00552 2.04827 R3 2.94290 -0.00402 0.00128 -0.01321 -0.01193 2.93096 R4 2.86874 -0.00379 -0.00162 -0.01507 -0.01668 2.85206 R5 2.04925 0.00050 0.00106 0.00238 0.00344 2.05269 R6 2.04656 0.00073 0.00096 0.00291 0.00387 2.05043 R7 2.87394 -0.00337 -0.00141 -0.01338 -0.01479 2.85915 R8 2.02591 0.00180 0.00015 0.00509 0.00524 2.03115 R9 2.48244 0.00546 -0.00306 0.00741 0.00435 2.48678 R10 2.03025 0.00191 0.00032 0.00555 0.00587 2.03612 R11 2.48288 0.00470 -0.00304 0.00599 0.00294 2.48582 R12 2.02582 0.00149 0.00015 0.00424 0.00439 2.03021 R13 2.02792 0.00008 0.00023 0.00044 0.00068 2.02859 R14 2.02855 0.00114 0.00026 0.00338 0.00364 2.03219 R15 2.02707 0.00031 0.00020 0.00104 0.00124 2.02831 A1 1.89582 -0.00074 -0.00058 -0.00788 -0.00862 1.88720 A2 1.90375 -0.00027 -0.00027 -0.01070 -0.01098 1.89277 A3 1.89744 0.00151 -0.00051 0.00928 0.00869 1.90613 A4 1.90539 -0.00006 -0.00020 -0.00299 -0.00321 1.90217 A5 1.90121 0.00208 -0.00037 0.02072 0.02032 1.92154 A6 1.95926 -0.00249 0.00190 -0.00848 -0.00657 1.95268 A7 1.89817 0.00077 -0.00049 -0.00204 -0.00257 1.89560 A8 1.91931 -0.00154 0.00034 -0.01437 -0.01405 1.90526 A9 1.95002 -0.00191 0.00154 -0.00614 -0.00458 1.94544 A10 1.88638 -0.00060 -0.00095 -0.00744 -0.00855 1.87783 A11 1.92100 0.00033 0.00040 0.00191 0.00228 1.92328 A12 1.88797 0.00297 -0.00088 0.02795 0.02705 1.91502 A13 2.05009 -0.00342 -0.00173 -0.02040 -0.02213 2.02796 A14 2.14481 0.00328 0.00197 0.01696 0.01892 2.16373 A15 2.08802 0.00014 -0.00025 0.00343 0.00317 2.09120 A16 2.03458 -0.00347 -0.00233 -0.02131 -0.02367 2.01091 A17 2.16163 0.00321 0.00262 0.01724 0.01983 2.18145 A18 2.08694 0.00027 -0.00029 0.00419 0.00387 2.09081 A19 2.10974 0.00230 0.00060 0.01514 0.01570 2.12544 A20 2.11722 0.00120 0.00089 0.00840 0.00925 2.12647 A21 2.05618 -0.00349 -0.00149 -0.02339 -0.02492 2.03125 A22 2.11078 0.00227 0.00064 0.01497 0.01559 2.12637 A23 2.11707 0.00140 0.00088 0.00964 0.01051 2.12758 A24 2.05534 -0.00367 -0.00152 -0.02460 -0.02614 2.02920 D1 -1.06947 -0.00034 -0.00087 -0.04734 -0.04823 -1.11770 D2 0.99304 -0.00150 -0.00211 -0.06590 -0.06798 0.92506 D3 3.08975 -0.00004 -0.00202 -0.04439 -0.04641 3.04334 D4 -3.13860 0.00074 0.00012 -0.02982 -0.02975 3.11484 D5 -1.07608 -0.00042 -0.00113 -0.04839 -0.04951 -1.12559 D6 1.02063 0.00104 -0.00104 -0.02688 -0.02794 0.99269 D7 1.03463 -0.00022 -0.00049 -0.04839 -0.04889 0.98574 D8 3.09714 -0.00139 -0.00173 -0.06696 -0.06864 3.02850 D9 -1.08933 0.00007 -0.00164 -0.04544 -0.04707 -1.13641 D10 1.05565 -0.00097 0.00033 -0.05109 -0.05078 1.00487 D11 -2.09555 -0.00075 -0.00005 -0.03581 -0.03595 -2.13151 D12 3.11873 0.00019 -0.00089 -0.04347 -0.04427 3.07446 D13 -0.03247 0.00041 -0.00127 -0.02818 -0.02945 -0.06192 D14 -1.05209 -0.00006 -0.00019 -0.03855 -0.03868 -1.09077 D15 2.07989 0.00016 -0.00057 -0.02326 -0.02385 2.05604 D16 1.50918 -0.00047 -0.00240 -0.18082 -0.18320 1.32598 D17 -1.60729 -0.00047 -0.00142 -0.18035 -0.18177 -1.78906 D18 -0.60155 -0.00039 -0.00304 -0.17546 -0.17846 -0.78002 D19 2.56516 -0.00040 -0.00206 -0.17499 -0.17703 2.38813 D20 -2.65901 -0.00160 -0.00160 -0.18397 -0.18560 -2.84461 D21 0.50770 -0.00161 -0.00062 -0.18351 -0.18417 0.32353 D22 -0.03353 -0.00002 -0.00131 -0.00044 -0.00176 -0.03529 D23 3.10650 0.00028 -0.00137 0.01014 0.00876 3.11526 D24 3.13371 0.00002 -0.00031 0.00035 0.00005 3.13377 D25 -0.00944 0.00032 -0.00037 0.01093 0.01057 0.00113 D26 0.00120 -0.00007 0.00005 -0.00658 -0.00659 -0.00539 D27 -3.13028 -0.00057 0.00044 -0.02413 -0.02375 3.12915 D28 3.13291 0.00014 -0.00034 0.00901 0.00873 -3.14155 D29 0.00142 -0.00036 0.00006 -0.00854 -0.00843 -0.00700 Item Value Threshold Converged? Maximum Force 0.005458 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.527654 0.001800 NO RMS Displacement 0.114924 0.001200 NO Predicted change in Energy=-1.355774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349437 -0.730591 0.444388 2 1 0 2.756738 -0.972993 1.423642 3 1 0 3.149139 -0.811040 -0.282827 4 6 0 1.839504 0.733890 0.473731 5 1 0 1.020600 0.801634 1.184167 6 1 0 2.635189 1.381074 0.827785 7 6 0 1.382487 1.188557 -0.895054 8 1 0 0.429413 0.816772 -1.224755 9 6 0 1.245355 -1.704030 0.110857 10 1 0 0.434744 -1.739257 0.819806 11 6 0 1.221159 -2.482940 -0.948907 12 1 0 2.012138 -2.473946 -1.675871 13 1 0 0.413606 -3.166344 -1.131080 14 6 0 2.089404 1.968430 -1.684854 15 1 0 3.043343 2.364254 -1.385219 16 1 0 1.742901 2.251604 -2.660455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087929 0.000000 3 H 1.083899 1.758478 0.000000 4 C 1.550999 2.158031 2.162021 0.000000 5 H 2.158887 2.494157 3.046878 1.086237 0.000000 6 H 2.165126 2.431347 2.510570 1.085041 1.752043 7 C 2.532237 3.455027 2.737566 1.512997 2.145654 8 H 2.977728 3.953948 3.306646 2.209091 2.480451 9 C 1.509247 2.131220 2.139349 2.535379 2.735116 10 H 2.196451 2.518617 3.073325 2.865236 2.632890 11 C 2.506993 3.204206 2.637427 3.571309 3.921563 12 H 2.765602 3.523389 2.449204 3.865334 4.460088 13 H 3.487469 4.102153 3.708117 4.452015 4.633968 14 C 3.447608 4.331287 3.288490 2.499206 3.276437 15 H 3.661561 4.371391 3.362878 2.750093 3.624226 16 H 4.347577 5.301485 4.124367 3.483664 4.171961 6 7 8 9 10 6 H 0.000000 7 C 2.138808 0.000000 8 H 3.065421 1.074838 0.000000 9 C 3.458828 3.065570 2.967164 0.000000 10 H 3.818178 3.522933 3.273155 1.077469 0.000000 11 C 4.481820 3.675434 3.404563 1.315442 2.073610 12 H 4.638713 3.797375 3.679313 2.091201 3.042424 13 H 5.426932 4.467617 3.984249 2.091071 2.417226 14 C 2.637465 1.315948 2.072095 4.174202 4.770552 15 H 2.455732 2.093076 3.041887 4.692754 5.339075 16 H 3.704297 2.092035 2.417691 4.855385 5.454399 11 12 13 14 15 11 C 0.000000 12 H 1.074339 0.000000 13 H 1.073485 1.825244 0.000000 14 C 4.594580 4.443057 5.429629 0.000000 15 H 5.196730 4.955404 6.129242 1.075386 0.000000 16 H 5.061375 4.834533 5.784477 1.073336 1.824847 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 0.621729 0.903097 -0.519627 2 1 0 0.992282 1.905745 -0.722055 3 1 0 0.435008 0.414498 -1.468966 4 6 0 -0.714770 1.021568 0.258405 5 1 0 -0.516257 1.487075 1.219554 6 1 0 -1.388714 1.672795 -0.288419 7 6 0 -1.361585 -0.331692 0.457098 8 1 0 -0.926058 -0.959281 1.213223 9 6 0 1.661543 0.137672 0.261870 10 1 0 1.958239 0.587983 1.194678 11 6 0 2.206925 -0.997278 -0.118701 12 1 0 1.934938 -1.474072 -1.042223 13 1 0 2.952170 -1.493959 0.473151 14 6 0 -2.380171 -0.770937 -0.250902 15 1 0 -2.845132 -0.167954 -1.010296 16 1 0 -2.798507 -1.747417 -0.097505 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4414500 2.0446946 1.7429597 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 218.5254252652 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) = -231.692009431 A.U. after 13 cycles Convg = 0.2855D-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 0.000097549 -0.000731167 -0.000480167 2 1 -0.000175527 -0.000193130 -0.000797005 3 1 -0.000083905 0.000019520 0.000478743 4 6 -0.000422611 0.001290742 -0.000923837 5 1 -0.000126434 0.000842079 -0.000368338 6 1 -0.000132363 -0.000460718 -0.000354042 7 6 0.000277334 -0.000032221 0.001867904 8 1 0.000625995 -0.001101805 -0.000182095 9 6 0.000514929 -0.000135960 0.001879748 10 1 -0.000124321 -0.000127984 -0.000249791 11 6 -0.000033472 -0.000726394 -0.000491941 12 1 0.000015954 -0.000032465 0.000015349 13 1 -0.000254254 0.000378231 -0.000317805 14 6 -0.000054581 0.001333396 0.000256519 15 1 -0.000127342 -0.000243697 -0.000241194 16 1 0.000003049 -0.000078427 -0.000092048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879748 RMS 0.000609339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001711433 RMS 0.000428082 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.44D-03 DEPred=-1.36D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 4.87D-01 DXNew= 8.4853D-01 1.4599D+00 Trust test= 1.06D+00 RLast= 4.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00244 0.01258 0.01291 Eigenvalues --- 0.02681 0.02682 0.02690 0.02761 0.04017 Eigenvalues --- 0.04074 0.05339 0.05382 0.09009 0.09478 Eigenvalues --- 0.12547 0.12809 0.14828 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16096 0.20624 0.21965 Eigenvalues --- 0.22031 0.22879 0.27495 0.28564 0.30382 Eigenvalues --- 0.37040 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37312 0.37456 Eigenvalues --- 0.53936 0.61400 RFO step: Lambda=-7.93625403D-04 EMin= 1.82092308D-03 Quartic linear search produced a step of 0.44089. Iteration 1 RMS(Cart)= 0.11404860 RMS(Int)= 0.01792953 Iteration 2 RMS(Cart)= 0.02906979 RMS(Int)= 0.00054151 Iteration 3 RMS(Cart)= 0.00076150 RMS(Int)= 0.00003623 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00074 0.00121 -0.00324 -0.00202 2.05386 R2 2.04827 -0.00038 0.00243 -0.00259 -0.00016 2.04812 R3 2.93096 0.00145 -0.00526 0.00948 0.00422 2.93518 R4 2.85206 0.00014 -0.00735 0.00437 -0.00298 2.84908 R5 2.05269 -0.00009 0.00152 -0.00107 0.00044 2.05314 R6 2.05043 -0.00049 0.00171 -0.00259 -0.00088 2.04955 R7 2.85915 -0.00171 -0.00652 -0.00474 -0.01126 2.84789 R8 2.03115 -0.00012 0.00231 -0.00159 0.00072 2.03187 R9 2.48678 0.00055 0.00192 0.00029 0.00220 2.48898 R10 2.03612 -0.00007 0.00259 -0.00154 0.00105 2.03717 R11 2.48582 0.00087 0.00130 0.00140 0.00269 2.48852 R12 2.03021 0.00000 0.00193 -0.00097 0.00096 2.03117 R13 2.02859 0.00000 0.00030 -0.00013 0.00017 2.02876 R14 2.03219 -0.00027 0.00160 -0.00177 -0.00017 2.03202 R15 2.02831 0.00006 0.00055 -0.00005 0.00050 2.02881 A1 1.88720 -0.00014 -0.00380 -0.00161 -0.00548 1.88172 A2 1.89277 0.00029 -0.00484 0.00483 -0.00002 1.89275 A3 1.90613 -0.00043 0.00383 -0.00810 -0.00430 1.90183 A4 1.90217 -0.00012 -0.00142 0.00184 0.00040 1.90257 A5 1.92154 0.00021 0.00896 -0.00044 0.00850 1.93004 A6 1.95268 0.00018 -0.00290 0.00342 0.00052 1.95320 A7 1.89560 0.00025 -0.00113 0.00340 0.00224 1.89784 A8 1.90526 0.00015 -0.00619 0.00716 0.00095 1.90621 A9 1.94544 0.00019 -0.00202 0.00221 0.00020 1.94563 A10 1.87783 0.00001 -0.00377 0.00213 -0.00170 1.87613 A11 1.92328 -0.00045 0.00100 -0.00749 -0.00649 1.91679 A12 1.91502 -0.00014 0.01193 -0.00718 0.00475 1.91977 A13 2.02796 -0.00065 -0.00976 0.00018 -0.00960 2.01836 A14 2.16373 0.00062 0.00834 -0.00055 0.00777 2.17150 A15 2.09120 0.00003 0.00140 0.00010 0.00148 2.09267 A16 2.01091 0.00028 -0.01044 0.00774 -0.00283 2.00808 A17 2.18145 0.00001 0.00874 -0.00431 0.00430 2.18575 A18 2.09081 -0.00029 0.00171 -0.00327 -0.00170 2.08911 A19 2.12544 -0.00002 0.00692 -0.00364 0.00322 2.12867 A20 2.12647 0.00005 0.00408 -0.00162 0.00240 2.12887 A21 2.03125 -0.00003 -0.01099 0.00540 -0.00565 2.02560 A22 2.12637 0.00014 0.00688 -0.00234 0.00451 2.13088 A23 2.12758 -0.00009 0.00463 -0.00312 0.00149 2.12906 A24 2.02920 -0.00004 -0.01152 0.00558 -0.00597 2.02324 D1 -1.11770 -0.00021 -0.02126 -0.02036 -0.04163 -1.15933 D2 0.92506 0.00002 -0.02997 -0.01192 -0.04188 0.88318 D3 3.04334 0.00006 -0.02046 -0.01468 -0.03514 3.00820 D4 3.11484 -0.00014 -0.01312 -0.02216 -0.03530 3.07953 D5 -1.12559 0.00009 -0.02183 -0.01372 -0.03555 -1.16114 D6 0.99269 0.00013 -0.01232 -0.01648 -0.02881 0.96388 D7 0.98574 -0.00044 -0.02156 -0.02511 -0.04667 0.93906 D8 3.02850 -0.00021 -0.03026 -0.01668 -0.04692 2.98158 D9 -1.13641 -0.00017 -0.02075 -0.01944 -0.04019 -1.17659 D10 1.00487 0.00028 -0.02239 0.02147 -0.00093 1.00394 D11 -2.13151 -0.00003 -0.01585 -0.01405 -0.02994 -2.16145 D12 3.07446 -0.00002 -0.01952 0.01432 -0.00518 3.06928 D13 -0.06192 -0.00034 -0.01298 -0.02120 -0.03419 -0.09611 D14 -1.09077 0.00010 -0.01705 0.01865 0.00163 -1.08914 D15 2.05604 -0.00022 -0.01052 -0.01687 -0.02739 2.02865 D16 1.32598 -0.00068 -0.08077 -0.17932 -0.26008 1.06590 D17 -1.78906 -0.00056 -0.08014 -0.16732 -0.24748 -2.03654 D18 -0.78002 -0.00082 -0.07868 -0.18001 -0.25867 -1.03868 D19 2.38813 -0.00070 -0.07805 -0.16800 -0.24606 2.14207 D20 -2.84461 -0.00047 -0.08183 -0.17371 -0.25553 -3.10014 D21 0.32353 -0.00035 -0.08120 -0.16170 -0.24293 0.08061 D22 -0.03529 0.00013 -0.00078 0.00388 0.00308 -0.03220 D23 3.11526 -0.00016 0.00386 -0.01255 -0.00871 3.10655 D24 3.13377 0.00027 0.00002 0.01630 0.01635 -3.13307 D25 0.00113 -0.00002 0.00466 -0.00014 0.00455 0.00567 D26 -0.00539 0.00020 -0.00290 0.01992 0.01699 0.01160 D27 3.12915 0.00064 -0.01047 0.04557 0.03507 -3.11896 D28 -3.14155 -0.00013 0.00385 -0.01714 -0.01327 3.12837 D29 -0.00700 0.00031 -0.00372 0.00851 0.00482 -0.00219 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.568525 0.001800 NO RMS Displacement 0.138200 0.001200 NO Predicted change in Energy=-6.497369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358300 -0.764475 0.436032 2 1 0 2.768037 -0.984340 1.418395 3 1 0 3.154919 -0.882014 -0.289393 4 6 0 1.876599 0.712121 0.423672 5 1 0 1.036746 0.810991 1.105798 6 1 0 2.672487 1.350368 0.791788 7 6 0 1.465518 1.146835 -0.959512 8 1 0 0.651164 0.597751 -1.397041 9 6 0 1.233090 -1.725742 0.148059 10 1 0 0.431229 -1.718983 0.868550 11 6 0 1.161842 -2.519968 -0.899924 12 1 0 1.934444 -2.547373 -1.646675 13 1 0 0.324078 -3.170965 -1.063981 14 6 0 2.060068 2.099371 -1.647968 15 1 0 2.882389 2.665104 -1.247971 16 1 0 1.754247 2.356394 -2.644476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086859 0.000000 3 H 1.083817 1.754049 0.000000 4 C 1.553230 2.159193 2.164216 0.000000 5 H 2.162680 2.513623 3.049505 1.086473 0.000000 6 H 2.167449 2.419220 2.526900 1.084576 1.750765 7 C 2.529369 3.448608 2.723850 1.507038 2.135917 8 H 2.851338 3.861456 3.112134 2.197673 2.541328 9 C 1.507667 2.125910 2.143984 2.536384 2.718609 10 H 2.193573 2.510519 3.075685 2.863089 2.612223 11 C 2.509591 3.211327 2.651037 3.564995 3.890226 12 H 2.774175 3.540142 2.470869 3.861863 4.434025 13 H 3.489885 4.112963 3.721955 4.438671 4.590405 14 C 3.554379 4.406027 3.454429 2.499963 3.207855 15 H 3.856494 4.521175 3.684453 2.760461 3.519142 16 H 4.426537 5.356789 4.242120 3.483122 4.119179 6 7 8 9 10 6 H 0.000000 7 C 2.136645 0.000000 8 H 3.072971 1.075219 0.000000 9 C 3.456690 3.087464 2.850367 0.000000 10 H 3.801322 3.553094 3.247850 1.078024 0.000000 11 C 4.485915 3.679838 3.198138 1.316867 2.074337 12 H 4.656522 3.786720 3.406014 2.094765 3.045036 13 H 5.422302 4.467348 3.797517 2.093804 2.419589 14 C 2.624590 1.317113 2.074329 4.305937 4.854463 15 H 2.435817 2.096634 3.045413 4.893733 5.450511 16 H 3.696372 2.094159 2.421923 4.973297 5.540796 11 12 13 14 15 11 C 0.000000 12 H 1.074849 0.000000 13 H 1.073575 1.822547 0.000000 14 C 4.764942 4.648442 5.579530 0.000000 15 H 5.474157 5.312954 6.374835 1.075297 0.000000 16 H 5.212802 5.007495 5.924107 1.073600 1.821603 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 0.648832 0.915159 -0.492833 2 1 0 1.001470 1.932169 -0.643159 3 1 0 0.486130 0.472949 -1.468865 4 6 0 -0.703620 0.971470 0.268894 5 1 0 -0.525132 1.356562 1.269029 6 1 0 -1.367972 1.665732 -0.234038 7 6 0 -1.346973 -0.388791 0.352261 8 1 0 -0.780262 -1.140518 0.871724 9 6 0 1.693404 0.142305 0.271776 10 1 0 1.962845 0.561598 1.227669 11 6 0 2.252952 -0.980278 -0.129288 12 1 0 2.002562 -1.436580 -1.069710 13 1 0 2.978705 -1.498873 0.468127 14 6 0 -2.503288 -0.700296 -0.196089 15 1 0 -3.095143 0.021352 -0.730125 16 1 0 -2.911052 -1.691802 -0.138982 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8645609 1.9612487 1.6804942 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 217.9489472872 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) = -231.692580318 A.U. after 13 cycles Convg = 0.2530D-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 0.001455974 -0.000356089 0.000832035 2 1 0.000137208 0.000199695 0.000019134 3 1 -0.000402132 -0.000359516 -0.000121898 4 6 -0.000527955 0.000104052 0.000803779 5 1 -0.000262117 -0.000083988 0.000373547 6 1 -0.000082947 0.000019830 -0.000480881 7 6 0.001646354 0.000568796 -0.001898891 8 1 0.000068002 0.000223340 0.000161092 9 6 -0.001729295 0.000393656 -0.001053065 10 1 0.000442269 -0.000648648 -0.000234301 11 6 -0.000116175 0.000544449 -0.000605094 12 1 0.000292068 0.000177900 0.000659394 13 1 0.000106193 -0.000266658 0.000785373 14 6 -0.000064408 0.000087790 0.000164276 15 1 -0.000172618 -0.000551453 0.000326901 16 1 -0.000790421 -0.000053158 0.000268599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898891 RMS 0.000636486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001234694 RMS 0.000413680 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.71D-04 DEPred=-6.50D-04 R= 8.79D-01 SS= 1.41D+00 RLast= 6.33D-01 DXNew= 1.4270D+00 1.8981D+00 Trust test= 8.79D-01 RLast= 6.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00172 0.00238 0.00243 0.01268 0.01477 Eigenvalues --- 0.02675 0.02682 0.02684 0.03054 0.04035 Eigenvalues --- 0.04080 0.05348 0.05377 0.09022 0.09481 Eigenvalues --- 0.12780 0.12815 0.15020 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.16065 0.20608 0.21991 Eigenvalues --- 0.22041 0.22871 0.27731 0.28557 0.30219 Eigenvalues --- 0.37013 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37497 Eigenvalues --- 0.53929 0.61967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.71268055D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04153 -0.04153 Iteration 1 RMS(Cart)= 0.05680628 RMS(Int)= 0.00133682 Iteration 2 RMS(Cart)= 0.00244292 RMS(Int)= 0.00006225 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00006223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05386 0.00003 -0.00008 -0.00036 -0.00044 2.05342 R2 2.04812 -0.00017 -0.00001 -0.00068 -0.00069 2.04743 R3 2.93518 0.00036 0.00018 0.00219 0.00237 2.93755 R4 2.84908 0.00071 -0.00012 0.00257 0.00245 2.85153 R5 2.05314 0.00043 0.00002 0.00114 0.00116 2.05430 R6 2.04955 -0.00021 -0.00004 -0.00087 -0.00090 2.04865 R7 2.84789 0.00079 -0.00047 0.00152 0.00105 2.84894 R8 2.03187 -0.00023 0.00003 -0.00066 -0.00063 2.03124 R9 2.48898 -0.00123 0.00009 -0.00199 -0.00190 2.48708 R10 2.03717 -0.00049 0.00004 -0.00135 -0.00131 2.03586 R11 2.48852 -0.00096 0.00011 -0.00135 -0.00124 2.48728 R12 2.03117 -0.00025 0.00004 -0.00066 -0.00062 2.03055 R13 2.02876 -0.00004 0.00001 -0.00011 -0.00011 2.02865 R14 2.03202 -0.00030 -0.00001 -0.00096 -0.00097 2.03105 R15 2.02881 -0.00004 0.00002 -0.00006 -0.00004 2.02877 A1 1.88172 0.00002 -0.00023 0.00053 0.00030 1.88202 A2 1.89275 -0.00013 0.00000 0.00020 0.00020 1.89295 A3 1.90183 0.00031 -0.00018 0.00234 0.00216 1.90399 A4 1.90257 0.00037 0.00002 0.00204 0.00205 1.90462 A5 1.93004 -0.00036 0.00035 -0.00387 -0.00351 1.92653 A6 1.95320 -0.00020 0.00002 -0.00111 -0.00109 1.95211 A7 1.89784 -0.00042 0.00009 -0.00109 -0.00100 1.89685 A8 1.90621 0.00005 0.00004 0.00080 0.00084 1.90705 A9 1.94563 0.00072 0.00001 0.00347 0.00347 1.94911 A10 1.87613 0.00018 -0.00007 0.00089 0.00082 1.87694 A11 1.91679 0.00006 -0.00027 0.00118 0.00091 1.91769 A12 1.91977 -0.00060 0.00020 -0.00529 -0.00509 1.91468 A13 2.01836 -0.00015 -0.00040 -0.00126 -0.00186 2.01650 A14 2.17150 0.00033 0.00032 0.00253 0.00266 2.17416 A15 2.09267 -0.00016 0.00006 -0.00001 -0.00014 2.09253 A16 2.00808 0.00066 -0.00012 0.00422 0.00392 2.01200 A17 2.18575 -0.00056 0.00018 -0.00239 -0.00239 2.18336 A18 2.08911 -0.00009 -0.00007 -0.00109 -0.00134 2.08777 A19 2.12867 -0.00046 0.00013 -0.00281 -0.00279 2.12588 A20 2.12887 -0.00030 0.00010 -0.00177 -0.00178 2.12709 A21 2.02560 0.00077 -0.00023 0.00483 0.00449 2.03009 A22 2.13088 -0.00037 0.00019 -0.00207 -0.00190 2.12898 A23 2.12906 -0.00043 0.00006 -0.00286 -0.00281 2.12625 A24 2.02324 0.00080 -0.00025 0.00495 0.00469 2.02793 D1 -1.15933 0.00004 -0.00173 -0.01774 -0.01947 -1.17880 D2 0.88318 0.00004 -0.00174 -0.01684 -0.01858 0.86460 D3 3.00820 -0.00021 -0.00146 -0.02069 -0.02215 2.98605 D4 3.07953 -0.00011 -0.00147 -0.01961 -0.02107 3.05846 D5 -1.16114 -0.00010 -0.00148 -0.01871 -0.02019 -1.18133 D6 0.96388 -0.00036 -0.00120 -0.02255 -0.02375 0.94013 D7 0.93906 0.00022 -0.00194 -0.01539 -0.01732 0.92174 D8 2.98158 0.00023 -0.00195 -0.01449 -0.01644 2.96514 D9 -1.17659 -0.00003 -0.00167 -0.01833 -0.02000 -1.19659 D10 1.00394 -0.00027 -0.00004 -0.01585 -0.01591 0.98804 D11 -2.16145 0.00023 -0.00124 0.02052 0.01930 -2.14215 D12 3.06928 -0.00027 -0.00021 -0.01607 -0.01630 3.05298 D13 -0.09611 0.00023 -0.00142 0.02031 0.01890 -0.07720 D14 -1.08914 -0.00019 0.00007 -0.01695 -0.01690 -1.10604 D15 2.02865 0.00031 -0.00114 0.01942 0.01830 2.04696 D16 1.06590 0.00009 -0.01080 -0.05766 -0.06846 0.99744 D17 -2.03654 -0.00039 -0.01028 -0.09539 -0.10566 -2.14219 D18 -1.03868 0.00011 -0.01074 -0.05934 -0.07009 -1.10877 D19 2.14207 -0.00037 -0.01022 -0.09707 -0.10728 2.03478 D20 -3.10014 0.00022 -0.01061 -0.05795 -0.06857 3.11447 D21 0.08061 -0.00026 -0.01009 -0.09568 -0.10576 -0.02516 D22 -0.03220 0.00037 0.00013 0.02577 0.02591 -0.00630 D23 3.10655 0.00074 -0.00036 0.03819 0.03783 -3.13881 D24 -3.13307 -0.00013 0.00068 -0.01344 -0.01277 3.13734 D25 0.00567 0.00024 0.00019 -0.00103 -0.00085 0.00483 D26 0.01160 0.00003 0.00071 -0.00724 -0.00650 0.00510 D27 -3.11896 -0.00082 0.00146 -0.03701 -0.03552 3.12870 D28 3.12837 0.00056 -0.00055 0.03076 0.03018 -3.12463 D29 -0.00219 -0.00029 0.00020 0.00099 0.00116 -0.00102 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.185628 0.001800 NO RMS Displacement 0.055942 0.001200 NO Predicted change in Energy=-1.170251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355282 -0.779165 0.426938 2 1 0 2.766170 -0.992427 1.410016 3 1 0 3.145829 -0.919214 -0.300589 4 6 0 1.893408 0.704831 0.397903 5 1 0 1.044896 0.818586 1.067862 6 1 0 2.691959 1.335383 0.772052 7 6 0 1.510250 1.141643 -0.993220 8 1 0 0.739945 0.559787 -1.465929 9 6 0 1.214385 -1.727846 0.152479 10 1 0 0.420492 -1.715513 0.880644 11 6 0 1.141006 -2.545739 -0.876152 12 1 0 1.919683 -2.598007 -1.614747 13 1 0 0.308158 -3.208721 -1.014927 14 6 0 2.051068 2.156895 -1.632689 15 1 0 2.820520 2.763335 -1.190721 16 1 0 1.742109 2.431250 -2.623568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086624 0.000000 3 H 1.083454 1.753759 0.000000 4 C 1.554482 2.160271 2.166558 0.000000 5 H 2.163494 2.521829 3.050660 1.087087 0.000000 6 H 2.168818 2.414789 2.537669 1.084098 1.751400 7 C 2.533857 3.450671 2.720659 1.507593 2.137517 8 H 2.825784 3.845259 3.055117 2.196675 2.565165 9 C 1.508963 2.128445 2.142343 2.537562 2.711266 10 H 2.196818 2.511034 3.075201 2.874123 2.616598 11 C 2.508644 3.206322 2.645027 3.571488 3.886787 12 H 2.768828 3.527551 2.459429 3.867840 4.431112 13 H 3.488902 4.102942 3.715440 4.452527 4.593473 14 C 3.599313 4.437077 3.526392 2.501329 3.177488 15 H 3.922062 4.568647 3.802542 2.760562 3.469306 16 H 4.470832 5.388884 4.311876 3.483203 4.088209 6 7 8 9 10 6 H 0.000000 7 C 2.133109 0.000000 8 H 3.069278 1.074886 0.000000 9 C 3.456945 3.103889 2.842112 0.000000 10 H 3.805171 3.586401 3.284119 1.077330 0.000000 11 C 4.492788 3.707672 3.186374 1.316213 2.072377 12 H 4.665273 3.812992 3.374254 2.092299 3.041931 13 H 5.433662 4.513442 3.819881 2.092146 2.415673 14 C 2.620763 1.316109 2.073067 4.356383 4.896035 15 H 2.430648 2.094206 3.043050 4.955256 5.487327 16 H 3.692340 2.091622 2.418024 5.028221 5.587648 11 12 13 14 15 11 C 0.000000 12 H 1.074519 0.000000 13 H 1.073517 1.824765 0.000000 14 C 4.849260 4.756750 5.675315 0.000000 15 H 5.577274 5.453007 6.481382 1.074784 0.000000 16 H 5.308975 5.132512 6.037650 1.073577 1.823814 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 0.661669 0.913036 -0.481479 2 1 0 1.008048 1.934143 -0.616063 3 1 0 0.518109 0.479186 -1.463843 4 6 0 -0.702321 0.950133 0.263216 5 1 0 -0.536226 1.307154 1.276482 6 1 0 -1.359476 1.658028 -0.229025 7 6 0 -1.354354 -0.408695 0.298979 8 1 0 -0.769351 -1.191745 0.746174 9 6 0 1.701215 0.136766 0.289052 10 1 0 1.968646 0.551293 1.246804 11 6 0 2.286176 -0.965774 -0.128852 12 1 0 2.057508 -1.400972 -1.084313 13 1 0 3.029448 -1.470768 0.458487 14 6 0 -2.554098 -0.673944 -0.172613 15 1 0 -3.169127 0.083820 -0.622827 16 1 0 -2.977304 -1.659273 -0.121697 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0911596 1.9153692 1.6498119 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 217.5498375743 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) = -231.692623515 A.U. after 11 cycles Convg = 0.3179D-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 -0.000324387 0.001008032 -0.000008053 2 1 -0.000148592 -0.000132532 0.000054472 3 1 0.000019723 -0.000124447 -0.000151555 4 6 0.001066924 -0.001011500 -0.000002469 5 1 -0.000146803 -0.000022801 -0.000203858 6 1 0.000079808 0.000194537 0.000158442 7 6 -0.001297200 0.000837267 0.000274416 8 1 0.000112312 -0.000382983 -0.000209153 9 6 0.000508319 -0.000909147 0.001085424 10 1 -0.000281006 0.000573487 -0.000400066 11 6 0.000491185 -0.000886899 -0.000018990 12 1 -0.000199921 0.000413704 -0.000235162 13 1 -0.000235487 0.000411860 -0.000177209 14 6 -0.000002723 0.000524103 -0.000088384 15 1 0.000201369 -0.000169688 -0.000012859 16 1 0.000156478 -0.000322992 -0.000064996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297200 RMS 0.000479290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000698629 RMS 0.000223328 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.32D-05 DEPred=-1.17D-04 R= 3.69D-01 Trust test= 3.69D-01 RLast= 2.41D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00194 0.00238 0.00250 0.01263 0.01715 Eigenvalues --- 0.02635 0.02682 0.02704 0.03676 0.04015 Eigenvalues --- 0.04439 0.05331 0.05370 0.09030 0.09543 Eigenvalues --- 0.12614 0.12852 0.14697 0.15890 0.16000 Eigenvalues --- 0.16001 0.16011 0.16048 0.20632 0.21639 Eigenvalues --- 0.21994 0.22886 0.27499 0.28561 0.30263 Eigenvalues --- 0.37026 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37298 0.37463 Eigenvalues --- 0.53923 0.61879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.40434491D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61180 0.38747 0.00074 Iteration 1 RMS(Cart)= 0.02129447 RMS(Int)= 0.00019691 Iteration 2 RMS(Cart)= 0.00033468 RMS(Int)= 0.00001189 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05342 0.00002 0.00017 0.00004 0.00022 2.05364 R2 2.04743 0.00013 0.00027 0.00000 0.00027 2.04770 R3 2.93755 -0.00039 -0.00092 -0.00063 -0.00155 2.93600 R4 2.85153 -0.00001 -0.00095 0.00113 0.00018 2.85171 R5 2.05430 -0.00001 -0.00045 0.00046 0.00000 2.05430 R6 2.04865 0.00023 0.00035 0.00009 0.00044 2.04909 R7 2.84894 0.00044 -0.00040 0.00246 0.00206 2.85100 R8 2.03124 0.00022 0.00024 0.00011 0.00035 2.03159 R9 2.48708 0.00025 0.00074 -0.00050 0.00024 2.48732 R10 2.03586 -0.00006 0.00051 -0.00068 -0.00018 2.03568 R11 2.48728 0.00037 0.00048 -0.00015 0.00033 2.48761 R12 2.03055 0.00000 0.00024 -0.00030 -0.00006 2.03049 R13 2.02865 -0.00005 0.00004 -0.00015 -0.00011 2.02855 R14 2.03105 0.00004 0.00038 -0.00028 0.00010 2.03115 R15 2.02877 -0.00007 0.00002 -0.00017 -0.00016 2.02861 A1 1.88202 0.00006 -0.00011 0.00115 0.00104 1.88306 A2 1.89295 0.00003 -0.00008 0.00030 0.00022 1.89317 A3 1.90399 -0.00008 -0.00084 0.00121 0.00038 1.90437 A4 1.90462 0.00008 -0.00080 0.00132 0.00052 1.90514 A5 1.92653 -0.00016 0.00136 -0.00311 -0.00176 1.92477 A6 1.95211 0.00008 0.00042 -0.00073 -0.00031 1.95180 A7 1.89685 -0.00005 0.00039 -0.00158 -0.00120 1.89565 A8 1.90705 -0.00006 -0.00033 0.00095 0.00062 1.90767 A9 1.94911 0.00039 -0.00135 0.00247 0.00112 1.95023 A10 1.87694 0.00007 -0.00032 0.00040 0.00008 1.87703 A11 1.91769 -0.00037 -0.00035 -0.00155 -0.00189 1.91580 A12 1.91468 0.00002 0.00197 -0.00075 0.00122 1.91590 A13 2.01650 -0.00003 0.00073 -0.00040 0.00038 2.01688 A14 2.17416 -0.00003 -0.00104 0.00049 -0.00050 2.17366 A15 2.09253 0.00006 0.00005 -0.00009 0.00001 2.09254 A16 2.01200 0.00005 -0.00152 0.00171 0.00021 2.01221 A17 2.18336 -0.00021 0.00093 -0.00185 -0.00091 2.18245 A18 2.08777 0.00017 0.00052 0.00019 0.00073 2.08850 A19 2.12588 -0.00003 0.00108 -0.00138 -0.00028 2.12559 A20 2.12709 -0.00007 0.00069 -0.00117 -0.00047 2.12662 A21 2.03009 0.00011 -0.00174 0.00261 0.00088 2.03097 A22 2.12898 -0.00001 0.00074 -0.00105 -0.00032 2.12865 A23 2.12625 -0.00013 0.00109 -0.00174 -0.00065 2.12560 A24 2.02793 0.00015 -0.00182 0.00282 0.00101 2.02893 D1 -1.17880 0.00002 0.00759 0.00576 0.01335 -1.16545 D2 0.86460 0.00003 0.00724 0.00587 0.01312 0.87772 D3 2.98605 0.00027 0.00862 0.00718 0.01581 3.00186 D4 3.05846 -0.00011 0.00821 0.00349 0.01170 3.07016 D5 -1.18133 -0.00010 0.00786 0.00360 0.01147 -1.16986 D6 0.94013 0.00014 0.00924 0.00491 0.01415 0.95428 D7 0.92174 -0.00001 0.00676 0.00701 0.01377 0.93551 D8 2.96514 0.00000 0.00642 0.00712 0.01353 2.97867 D9 -1.19659 0.00024 0.00779 0.00843 0.01622 -1.18037 D10 0.98804 0.00031 0.00618 0.00919 0.01537 1.00341 D11 -2.14215 -0.00018 -0.00747 0.00475 -0.00273 -2.14487 D12 3.05298 0.00023 0.00633 0.00949 0.01583 3.06881 D13 -0.07720 -0.00026 -0.00731 0.00504 -0.00227 -0.07948 D14 -1.10604 0.00028 0.00656 0.00848 0.01505 -1.09099 D15 2.04696 -0.00022 -0.00708 0.00404 -0.00305 2.04391 D16 0.99744 -0.00022 0.02677 -0.00848 0.01829 1.01572 D17 -2.14219 0.00015 0.04120 -0.00888 0.03232 -2.10988 D18 -1.10877 -0.00015 0.02740 -0.00706 0.02034 -1.08843 D19 2.03478 0.00021 0.04183 -0.00745 0.03437 2.06916 D20 3.11447 -0.00002 0.02681 -0.00617 0.02065 3.13512 D21 -0.02516 0.00034 0.04124 -0.00656 0.03468 0.00952 D22 -0.00630 0.00002 -0.01006 0.00691 -0.00316 -0.00945 D23 -3.13881 -0.00047 -0.01468 0.00254 -0.01214 3.13224 D24 3.13734 0.00040 0.00495 0.00649 0.01144 -3.13440 D25 0.00483 -0.00009 0.00032 0.00213 0.00246 0.00729 D26 0.00510 -0.00018 0.00251 -0.00259 -0.00009 0.00501 D27 3.12870 0.00068 0.01376 0.00158 0.01533 -3.13915 D28 -3.12463 -0.00070 -0.01171 -0.00722 -0.01892 3.13964 D29 -0.00102 0.00017 -0.00045 -0.00305 -0.00349 -0.00452 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.068430 0.001800 NO RMS Displacement 0.021439 0.001200 NO Predicted change in Energy=-3.818855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356845 -0.775778 0.433356 2 1 0 2.763695 -0.992052 1.417582 3 1 0 3.150067 -0.912384 -0.292123 4 6 0 1.892162 0.706545 0.407668 5 1 0 1.048941 0.817607 1.084725 6 1 0 2.692207 1.339383 0.775396 7 6 0 1.493061 1.143078 -0.980237 8 1 0 0.706423 0.570986 -1.438158 9 6 0 1.219037 -1.725535 0.149433 10 1 0 0.414635 -1.707218 0.865702 11 6 0 1.151898 -2.536916 -0.884987 12 1 0 1.933593 -2.581777 -1.620830 13 1 0 0.314807 -3.191222 -1.038225 14 6 0 2.049528 2.137708 -1.638669 15 1 0 2.842515 2.727123 -1.215544 16 1 0 1.735745 2.405528 -2.629732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086739 0.000000 3 H 1.083597 1.754629 0.000000 4 C 1.553664 2.159798 2.166325 0.000000 5 H 2.161891 2.515162 3.050133 1.087090 0.000000 6 H 2.168724 2.419318 2.533710 1.084333 1.751644 7 C 2.535030 3.452944 2.728386 1.508682 2.137110 8 H 2.835530 3.851066 3.079802 2.198051 2.557944 9 C 1.509059 2.128889 2.141276 2.536690 2.715009 10 H 2.196972 2.516767 3.074884 2.866903 2.612481 11 C 2.508293 3.207229 2.642588 3.569172 3.891425 12 H 2.767753 3.528207 2.456042 3.863882 4.433785 13 H 3.488529 4.106627 3.713283 4.446486 4.595277 14 C 3.588333 4.432392 3.511044 2.502096 3.187588 15 H 3.901930 4.557612 3.767400 2.760565 3.486315 16 H 4.459706 5.383398 4.298053 3.483792 4.097606 6 7 8 9 10 6 H 0.000000 7 C 2.135119 0.000000 8 H 3.071415 1.075073 0.000000 9 C 3.457713 3.095187 2.838525 0.000000 10 H 3.804900 3.562959 3.253171 1.077237 0.000000 11 C 4.489445 3.697001 3.188024 1.316386 2.072889 12 H 4.657562 3.805124 3.388101 2.092264 3.042191 13 H 5.428409 4.491970 3.803618 2.091984 2.416023 14 C 2.622607 1.316236 2.073343 4.337242 4.871160 15 H 2.431513 2.094181 3.043251 4.932039 5.467135 16 H 3.694101 2.091293 2.417622 5.005639 5.556803 11 12 13 14 15 11 C 0.000000 12 H 1.074488 0.000000 13 H 1.073461 1.825190 0.000000 14 C 4.819324 4.720942 5.636247 0.000000 15 H 5.538732 5.401371 6.437977 1.074837 0.000000 16 H 5.273780 5.092174 5.989621 1.073495 1.824361 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 0.660204 0.917518 -0.482144 2 1 0 1.010845 1.937458 -0.615471 3 1 0 0.515273 0.484206 -1.464701 4 6 0 -0.702557 0.958934 0.262865 5 1 0 -0.535234 1.326774 1.272053 6 1 0 -1.362338 1.660401 -0.235544 7 6 0 -1.351475 -0.401989 0.316872 8 1 0 -0.771306 -1.174064 0.789192 9 6 0 1.696576 0.135293 0.286826 10 1 0 1.955498 0.538811 1.251488 11 6 0 2.273702 -0.970906 -0.132842 12 1 0 2.039877 -1.404118 -1.087921 13 1 0 3.004929 -1.487966 0.458999 14 6 0 -2.536825 -0.683887 -0.181078 15 1 0 -3.141994 0.060434 -0.665879 16 1 0 -2.953300 -1.671723 -0.125212 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9990184 1.9322815 1.6605658 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 217.6806090378 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) = -231.692660448 A.U. after 10 cycles Convg = 0.6831D-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 -0.000003692 0.000256215 -0.000112929 2 1 -0.000050065 -0.000017769 -0.000038364 3 1 0.000044611 -0.000038779 0.000016414 4 6 0.000133302 -0.000271615 -0.000114473 5 1 -0.000063656 0.000078317 -0.000037306 6 1 -0.000017678 0.000059000 -0.000031654 7 6 -0.000098474 0.000012451 0.000180922 8 1 -0.000024054 -0.000001353 0.000062003 9 6 -0.000075474 -0.000004068 0.000129174 10 1 0.000017088 -0.000054978 0.000056699 11 6 0.000001242 -0.000055835 -0.000144511 12 1 0.000035101 -0.000044361 0.000056237 13 1 -0.000014311 0.000030314 -0.000006535 14 6 0.000197866 0.000037826 -0.000054791 15 1 -0.000072028 0.000043437 0.000033632 16 1 -0.000009778 -0.000028804 0.000005483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271615 RMS 0.000087524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188954 RMS 0.000055497 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 4 5 6 DE= -3.69D-05 DEPred=-3.82D-05 R= 9.67D-01 SS= 1.41D+00 RLast= 8.93D-02 DXNew= 2.4000D+00 2.6777D-01 Trust test= 9.67D-01 RLast= 8.93D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00251 0.01269 0.01713 Eigenvalues --- 0.02670 0.02682 0.02828 0.03726 0.04075 Eigenvalues --- 0.04544 0.05357 0.05370 0.09055 0.09305 Eigenvalues --- 0.12611 0.12853 0.14608 0.15775 0.16000 Eigenvalues --- 0.16000 0.16010 0.16049 0.20536 0.21390 Eigenvalues --- 0.21994 0.22686 0.27675 0.28810 0.30316 Eigenvalues --- 0.37022 0.37143 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37242 0.37334 0.37461 Eigenvalues --- 0.53912 0.61985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.62168056D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86026 0.08199 0.05797 -0.00022 Iteration 1 RMS(Cart)= 0.00232361 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05364 -0.00005 -0.00001 -0.00012 -0.00013 2.05351 R2 2.04770 0.00003 0.00000 0.00006 0.00006 2.04776 R3 2.93600 -0.00008 0.00008 -0.00044 -0.00036 2.93564 R4 2.85171 0.00009 -0.00017 0.00048 0.00031 2.85202 R5 2.05430 0.00003 -0.00007 0.00013 0.00007 2.05437 R6 2.04909 0.00001 -0.00001 0.00004 0.00003 2.04912 R7 2.85100 -0.00019 -0.00035 -0.00011 -0.00046 2.85053 R8 2.03159 -0.00001 -0.00001 0.00001 0.00000 2.03159 R9 2.48732 0.00010 0.00008 0.00015 0.00023 2.48755 R10 2.03568 0.00002 0.00010 -0.00006 0.00005 2.03573 R11 2.48761 0.00012 0.00003 0.00023 0.00026 2.48787 R12 2.03049 -0.00001 0.00004 -0.00007 -0.00003 2.03046 R13 2.02855 -0.00001 0.00002 -0.00004 -0.00002 2.02852 R14 2.03115 -0.00002 0.00004 -0.00008 -0.00004 2.03111 R15 2.02861 -0.00001 0.00002 -0.00006 -0.00003 2.02858 A1 1.88306 0.00001 -0.00016 -0.00003 -0.00019 1.88287 A2 1.89317 -0.00004 -0.00004 -0.00037 -0.00042 1.89275 A3 1.90437 -0.00009 -0.00018 -0.00064 -0.00082 1.90355 A4 1.90514 0.00000 -0.00019 0.00078 0.00059 1.90573 A5 1.92477 -0.00003 0.00045 -0.00023 0.00021 1.92499 A6 1.95180 0.00014 0.00011 0.00047 0.00058 1.95238 A7 1.89565 0.00004 0.00023 0.00028 0.00051 1.89616 A8 1.90767 0.00000 -0.00013 0.00041 0.00028 1.90795 A9 1.95023 0.00014 -0.00036 0.00096 0.00061 1.95083 A10 1.87703 0.00001 -0.00006 -0.00005 -0.00011 1.87692 A11 1.91580 -0.00010 0.00021 -0.00099 -0.00078 1.91503 A12 1.91590 -0.00008 0.00013 -0.00065 -0.00053 1.91537 A13 2.01688 -0.00003 0.00005 -0.00024 -0.00018 2.01670 A14 2.17366 -0.00005 -0.00008 -0.00016 -0.00023 2.17343 A15 2.09254 0.00008 0.00001 0.00038 0.00039 2.09293 A16 2.01221 0.00003 -0.00026 0.00039 0.00014 2.01235 A17 2.18245 -0.00005 0.00027 -0.00054 -0.00027 2.18218 A18 2.08850 0.00002 -0.00003 0.00016 0.00014 2.08864 A19 2.12559 -0.00001 0.00020 -0.00029 -0.00009 2.12551 A20 2.12662 0.00000 0.00017 -0.00024 -0.00006 2.12656 A21 2.03097 0.00002 -0.00038 0.00053 0.00015 2.03112 A22 2.12865 0.00001 0.00016 -0.00012 0.00003 2.12869 A23 2.12560 -0.00003 0.00025 -0.00048 -0.00022 2.12538 A24 2.02893 0.00002 -0.00041 0.00060 0.00019 2.02912 D1 -1.16545 -0.00001 -0.00075 -0.00047 -0.00122 -1.16667 D2 0.87772 0.00002 -0.00077 -0.00013 -0.00090 0.87682 D3 3.00186 0.00001 -0.00094 -0.00004 -0.00098 3.00088 D4 3.07016 0.00000 -0.00043 -0.00066 -0.00108 3.06907 D5 -1.16986 0.00003 -0.00044 -0.00032 -0.00077 -1.17063 D6 0.95428 0.00002 -0.00061 -0.00023 -0.00084 0.95344 D7 0.93551 -0.00006 -0.00093 -0.00122 -0.00215 0.93335 D8 2.97867 -0.00002 -0.00095 -0.00088 -0.00184 2.97684 D9 -1.18037 -0.00004 -0.00112 -0.00079 -0.00191 -1.18228 D10 1.00341 0.00001 -0.00123 0.00253 0.00130 1.00471 D11 -2.14487 0.00003 -0.00074 0.00296 0.00222 -2.14265 D12 3.06881 -0.00005 -0.00127 0.00197 0.00070 3.06951 D13 -0.07948 -0.00003 -0.00078 0.00240 0.00162 -0.07786 D14 -1.09099 0.00002 -0.00113 0.00312 0.00200 -1.08900 D15 2.04391 0.00005 -0.00064 0.00356 0.00292 2.04683 D16 1.01572 0.00001 0.00134 -0.00038 0.00096 1.01668 D17 -2.10988 0.00001 0.00153 0.00047 0.00200 -2.10787 D18 -1.08843 -0.00006 0.00115 -0.00070 0.00045 -1.08798 D19 2.06916 -0.00005 0.00134 0.00015 0.00149 2.07065 D20 3.13512 0.00004 0.00102 0.00034 0.00135 3.13647 D21 0.00952 0.00005 0.00121 0.00119 0.00240 0.01191 D22 -0.00945 -0.00008 -0.00105 -0.00179 -0.00284 -0.01229 D23 3.13224 -0.00001 -0.00049 -0.00045 -0.00094 3.13130 D24 -3.13440 -0.00007 -0.00086 -0.00089 -0.00175 -3.13615 D25 0.00729 0.00000 -0.00029 0.00045 0.00016 0.00744 D26 0.00501 0.00006 0.00039 0.00093 0.00132 0.00633 D27 -3.13915 0.00002 -0.00008 0.00064 0.00056 -3.13859 D28 3.13964 0.00008 0.00090 0.00138 0.00228 -3.14127 D29 -0.00452 0.00004 0.00042 0.00109 0.00152 -0.00300 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008943 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-9.837452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356488 -0.775539 0.431397 2 1 0 2.764068 -0.991849 1.415239 3 1 0 3.149268 -0.912301 -0.294585 4 6 0 1.891726 0.706579 0.406864 5 1 0 1.048218 0.817504 1.083643 6 1 0 2.691541 1.339456 0.775068 7 6 0 1.492577 1.144957 -0.980179 8 1 0 0.705250 0.573976 -1.438301 9 6 0 1.218674 -1.726083 0.149271 10 1 0 0.414496 -1.707082 0.865810 11 6 0 1.152053 -2.539590 -0.883687 12 1 0 1.934589 -2.586509 -1.618484 13 1 0 0.314909 -3.193994 -1.036128 14 6 0 2.050688 2.139251 -1.637965 15 1 0 2.843283 2.728344 -1.213706 16 1 0 1.737331 2.407955 -2.628905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086672 0.000000 3 H 1.083630 1.754481 0.000000 4 C 1.553474 2.159273 2.166614 0.000000 5 H 2.162125 2.515524 3.050599 1.087125 0.000000 6 H 2.168773 2.418690 2.534577 1.084348 1.751618 7 C 2.535192 3.452631 2.728916 1.508438 2.136362 8 H 2.836115 3.851394 3.080638 2.197713 2.556782 9 C 1.509222 2.128384 2.141599 2.537164 2.715132 10 H 2.197230 2.516728 3.075252 2.866810 2.612009 11 C 2.508383 3.206113 2.642723 3.570750 3.892461 12 H 2.767603 3.526253 2.455836 3.866304 4.435589 13 H 3.488638 4.105731 3.713435 4.447814 4.596008 14 C 3.587726 4.431112 3.510488 2.501828 3.187336 15 H 3.901350 4.556036 3.767321 2.760297 3.485883 16 H 4.459085 5.382189 4.297292 3.483448 4.097245 6 7 8 9 10 6 H 0.000000 7 C 2.134535 0.000000 8 H 3.070882 1.075072 0.000000 9 C 3.458105 3.097347 2.841525 0.000000 10 H 3.804545 3.564276 3.255256 1.077261 0.000000 11 C 4.490935 3.701508 3.193982 1.316523 2.073114 12 H 4.659965 3.811384 3.395939 2.092325 3.042334 13 H 5.429639 4.496279 3.809423 2.092062 2.416236 14 C 2.621659 1.316355 2.073682 4.339041 4.872401 15 H 2.430485 2.094291 3.043507 4.933456 5.467760 16 H 3.693134 2.091259 2.417893 5.007748 5.558458 11 12 13 14 15 11 C 0.000000 12 H 1.074473 0.000000 13 H 1.073449 1.825250 0.000000 14 C 4.823696 4.727226 5.640801 0.000000 15 H 5.542590 5.407147 6.441917 1.074818 0.000000 16 H 5.278877 5.099464 5.995169 1.073478 1.824436 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 0.659411 0.915835 -0.482475 2 1 0 1.009549 1.935750 -0.616772 3 1 0 0.514841 0.481641 -1.464732 4 6 0 -0.702984 0.957945 0.262767 5 1 0 -0.535767 1.325668 1.272053 6 1 0 -1.362864 1.659457 -0.235482 7 6 0 -1.353027 -0.402134 0.317679 8 1 0 -0.773641 -1.174165 0.791028 9 6 0 1.697117 0.135679 0.287118 10 1 0 1.955167 0.539906 1.251743 11 6 0 2.276945 -0.969181 -0.132784 12 1 0 2.045434 -1.401715 -1.088717 13 1 0 3.008563 -1.485160 0.459494 14 6 0 -2.538031 -0.683445 -0.181740 15 1 0 -3.142803 0.061449 -0.666115 16 1 0 -2.955063 -1.671028 -0.125888 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0100592 1.9293202 1.6592380 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 217.6524246720 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) = -231.692661108 A.U. after 8 cycles Convg = 0.6126D-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 -0.000045321 0.000097591 0.000021698 2 1 0.000018432 -0.000008397 0.000020707 3 1 -0.000010669 -0.000001681 0.000003042 4 6 0.000021182 -0.000061573 -0.000027624 5 1 -0.000005137 -0.000004663 0.000034841 6 1 0.000001996 0.000000309 0.000008953 7 6 0.000094620 -0.000005368 -0.000047136 8 1 -0.000008035 0.000002533 -0.000005365 9 6 -0.000004770 -0.000039394 -0.000084101 10 1 0.000001024 0.000011457 -0.000006420 11 6 0.000005017 0.000034989 0.000049169 12 1 -0.000012650 0.000020164 -0.000005833 13 1 0.000006997 -0.000013533 0.000009446 14 6 -0.000068628 -0.000007322 0.000037992 15 1 0.000008328 -0.000027004 -0.000005774 16 1 -0.000002388 0.000001891 -0.000003594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097591 RMS 0.000032640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108972 RMS 0.000021638 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 4 5 6 7 DE= -6.60D-07 DEPred=-9.84D-07 R= 6.71D-01 Trust test= 6.71D-01 RLast= 8.97D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00248 0.00260 0.01301 0.01729 Eigenvalues --- 0.02666 0.02685 0.03088 0.03716 0.04285 Eigenvalues --- 0.04649 0.05349 0.05366 0.09027 0.09286 Eigenvalues --- 0.12578 0.12883 0.14488 0.15709 0.16000 Eigenvalues --- 0.16001 0.16034 0.16050 0.20672 0.21377 Eigenvalues --- 0.22008 0.22647 0.27526 0.27988 0.31882 Eigenvalues --- 0.36985 0.37112 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37279 0.37420 0.37532 Eigenvalues --- 0.53919 0.63063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.57121327D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78640 0.21560 0.00296 -0.00528 0.00031 Iteration 1 RMS(Cart)= 0.00114252 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05351 0.00003 0.00003 0.00002 0.00005 2.05356 R2 2.04776 -0.00001 -0.00002 0.00001 -0.00001 2.04775 R3 2.93564 -0.00011 0.00008 -0.00039 -0.00031 2.93533 R4 2.85202 0.00000 -0.00005 0.00008 0.00003 2.85204 R5 2.05437 0.00003 -0.00001 0.00008 0.00007 2.05444 R6 2.04912 0.00000 -0.00001 0.00003 0.00002 2.04914 R7 2.85053 0.00001 0.00011 -0.00017 -0.00006 2.85047 R8 2.03159 0.00001 0.00000 0.00002 0.00001 2.03160 R9 2.48755 -0.00007 -0.00006 -0.00004 -0.00010 2.48745 R10 2.03573 0.00000 -0.00002 0.00001 0.00000 2.03572 R11 2.48787 -0.00007 -0.00006 -0.00003 -0.00010 2.48777 R12 2.03046 -0.00001 0.00000 -0.00002 -0.00002 2.03044 R13 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03111 -0.00001 0.00000 -0.00003 -0.00003 2.03108 R15 2.02858 0.00000 0.00001 0.00000 0.00001 2.02859 A1 1.88287 0.00000 0.00005 -0.00009 -0.00004 1.88283 A2 1.89275 0.00001 0.00009 0.00006 0.00015 1.89290 A3 1.90355 0.00001 0.00019 -0.00012 0.00007 1.90362 A4 1.90573 0.00000 -0.00011 0.00006 -0.00006 1.90567 A5 1.92499 -0.00001 -0.00007 -0.00008 -0.00015 1.92484 A6 1.95238 -0.00001 -0.00013 0.00017 0.00004 1.95242 A7 1.89616 0.00000 -0.00012 0.00008 -0.00003 1.89612 A8 1.90795 0.00001 -0.00005 0.00014 0.00009 1.90804 A9 1.95083 -0.00005 -0.00011 0.00003 -0.00008 1.95075 A10 1.87692 -0.00001 0.00003 -0.00009 -0.00006 1.87686 A11 1.91503 0.00003 0.00017 -0.00013 0.00003 1.91506 A12 1.91537 0.00002 0.00009 -0.00004 0.00005 1.91542 A13 2.01670 0.00000 0.00003 -0.00008 -0.00005 2.01666 A14 2.17343 0.00002 0.00006 0.00001 0.00007 2.17350 A15 2.09293 -0.00002 -0.00009 0.00007 -0.00002 2.09292 A16 2.01235 -0.00001 -0.00001 -0.00002 -0.00003 2.01232 A17 2.18218 0.00000 0.00004 -0.00004 0.00000 2.18219 A18 2.08864 0.00000 -0.00003 0.00006 0.00003 2.08866 A19 2.12551 -0.00001 0.00000 -0.00004 -0.00004 2.12547 A20 2.12656 0.00000 0.00000 0.00001 0.00001 2.12657 A21 2.03112 0.00000 -0.00001 0.00003 0.00002 2.03114 A22 2.12869 -0.00001 -0.00002 -0.00004 -0.00005 2.12863 A23 2.12538 0.00001 0.00003 -0.00002 0.00001 2.12539 A24 2.02912 0.00001 -0.00001 0.00006 0.00004 2.02916 D1 -1.16667 0.00000 0.00020 0.00087 0.00108 -1.16559 D2 0.87682 0.00000 0.00014 0.00089 0.00103 0.87785 D3 3.00088 0.00000 0.00014 0.00097 0.00111 3.00199 D4 3.06907 0.00000 0.00016 0.00091 0.00107 3.07015 D5 -1.17063 -0.00001 0.00010 0.00093 0.00103 -1.16960 D6 0.95344 0.00000 0.00010 0.00101 0.00111 0.95455 D7 0.93335 0.00002 0.00042 0.00087 0.00128 0.93464 D8 2.97684 0.00001 0.00035 0.00089 0.00124 2.97808 D9 -1.18228 0.00001 0.00035 0.00096 0.00131 -1.18097 D10 1.00471 0.00000 -0.00033 -0.00095 -0.00128 1.00344 D11 -2.14265 0.00000 -0.00038 -0.00086 -0.00123 -2.14388 D12 3.06951 0.00000 -0.00020 -0.00118 -0.00137 3.06813 D13 -0.07786 0.00000 -0.00025 -0.00108 -0.00133 -0.07919 D14 -1.08900 -0.00002 -0.00048 -0.00105 -0.00153 -1.09053 D15 2.04683 -0.00002 -0.00053 -0.00095 -0.00148 2.04534 D16 1.01668 0.00000 -0.00043 -0.00008 -0.00050 1.01618 D17 -2.10787 -0.00001 -0.00081 -0.00047 -0.00128 -2.10916 D18 -1.08798 0.00002 -0.00032 -0.00011 -0.00043 -1.08842 D19 2.07065 0.00000 -0.00071 -0.00051 -0.00121 2.06944 D20 3.13647 0.00000 -0.00051 0.00010 -0.00041 3.13606 D21 0.01191 -0.00001 -0.00089 -0.00030 -0.00119 0.01073 D22 -0.01229 0.00003 0.00073 0.00009 0.00082 -0.01147 D23 3.13130 0.00001 0.00037 0.00001 0.00038 3.13168 D24 -3.13615 0.00001 0.00033 -0.00032 0.00001 -3.13614 D25 0.00744 -0.00001 -0.00003 -0.00039 -0.00043 0.00702 D26 0.00633 -0.00002 -0.00032 -0.00011 -0.00043 0.00590 D27 -3.13859 -0.00002 -0.00028 -0.00002 -0.00030 -3.13889 D28 -3.14127 -0.00002 -0.00037 -0.00001 -0.00038 3.14153 D29 -0.00300 -0.00001 -0.00033 0.00007 -0.00025 -0.00325 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004074 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-1.180203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356460 -0.775593 0.432285 2 1 0 2.763261 -0.991938 1.416471 3 1 0 3.149738 -0.912746 -0.293073 4 6 0 1.892258 0.706517 0.407017 5 1 0 1.048942 0.818097 1.083988 6 1 0 2.692328 1.339407 0.774672 7 6 0 1.492886 1.144097 -0.980178 8 1 0 0.705566 0.572738 -1.437859 9 6 0 1.218627 -1.725870 0.149260 10 1 0 0.414469 -1.707520 0.865835 11 6 0 1.152017 -2.538401 -0.884401 12 1 0 1.934404 -2.584353 -1.619407 13 1 0 0.314996 -3.192852 -1.037326 14 6 0 2.050141 2.138591 -1.638280 15 1 0 2.842692 2.728021 -1.214443 16 1 0 1.736375 2.406880 -2.629208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086699 0.000000 3 H 1.083625 1.754473 0.000000 4 C 1.553311 2.159257 2.166424 0.000000 5 H 2.161983 2.515086 3.050485 1.087162 0.000000 6 H 2.168700 2.419112 2.534067 1.084358 1.751616 7 C 2.534960 3.452597 2.729080 1.508405 2.136386 8 H 2.835646 3.850911 3.080775 2.197658 2.556916 9 C 1.509236 2.128467 2.141499 2.537070 2.715562 10 H 2.197222 2.516363 3.075131 2.867394 2.613213 11 C 2.508353 3.206504 2.642597 3.570044 3.892462 12 H 2.767522 3.526945 2.455702 3.864970 4.434980 13 H 3.488620 4.105988 3.713295 4.447354 4.596342 14 C 3.587972 4.431733 3.511318 2.501800 3.186981 15 H 3.901724 4.556985 3.768074 2.760242 3.485417 16 H 4.459302 5.382747 4.298260 3.483417 4.096903 6 7 8 9 10 6 H 0.000000 7 C 2.134551 0.000000 8 H 3.070879 1.075079 0.000000 9 C 3.458158 3.096379 2.840032 0.000000 10 H 3.805353 3.564052 3.254430 1.077259 0.000000 11 C 4.490265 3.699481 3.191367 1.316472 2.073081 12 H 4.658536 3.808529 3.392672 2.092250 3.042279 13 H 5.429218 4.494420 3.806920 2.092026 2.416222 14 C 2.621724 1.316302 2.073631 4.338292 4.872226 15 H 2.430522 2.094200 3.043430 4.932993 5.467892 16 H 3.693202 2.091221 2.417841 5.006752 5.557971 11 12 13 14 15 11 C 0.000000 12 H 1.074464 0.000000 13 H 1.073450 1.825258 0.000000 14 C 4.821744 4.724400 5.638808 0.000000 15 H 5.540985 5.404656 6.440291 1.074803 0.000000 16 H 5.276517 5.096206 5.992612 1.073483 1.824453 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 0.659717 0.916633 -0.482076 2 1 0 1.010197 1.936582 -0.615423 3 1 0 0.515472 0.483287 -1.464750 4 6 0 -0.702869 0.958298 0.262503 5 1 0 -0.536178 1.326195 1.271853 6 1 0 -1.362858 1.659535 -0.236008 7 6 0 -1.352298 -0.402045 0.317242 8 1 0 -0.772525 -1.173856 0.790492 9 6 0 1.696926 0.135438 0.287160 10 1 0 1.955707 0.539438 1.251682 11 6 0 2.275510 -0.969939 -0.132939 12 1 0 2.042944 -1.402407 -1.088637 13 1 0 3.007021 -1.486508 0.458958 14 6 0 -2.537487 -0.683691 -0.181411 15 1 0 -3.142600 0.060987 -0.665658 16 1 0 -2.954165 -1.671418 -0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058198 1.9306334 1.6598125 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 217.6681854407 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) = -231.692661215 A.U. after 8 cycles Convg = 0.2967D-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 -0.000001652 0.000031316 0.000004888 2 1 0.000004938 -0.000006606 0.000001466 3 1 0.000000221 -0.000002161 -0.000001244 4 6 -0.000003108 -0.000029097 0.000002978 5 1 0.000000876 0.000001530 0.000008200 6 1 0.000001121 -0.000005213 0.000006524 7 6 -0.000010526 0.000010134 -0.000006793 8 1 0.000009804 -0.000000328 -0.000007050 9 6 -0.000001835 -0.000007334 0.000008316 10 1 -0.000000543 0.000003551 -0.000002575 11 6 -0.000001924 0.000002162 -0.000001126 12 1 0.000000271 -0.000000277 -0.000001726 13 1 0.000001928 -0.000003248 0.000000590 14 6 -0.000004881 0.000004404 -0.000011004 15 1 0.000006630 -0.000003871 -0.000002676 16 1 -0.000001319 0.000005040 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031316 RMS 0.000007810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028716 RMS 0.000005825 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 4 5 6 7 8 DE= -1.07D-07 DEPred=-1.18D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 5.47D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00246 0.00321 0.01327 0.01777 Eigenvalues --- 0.02680 0.02702 0.02926 0.03753 0.04224 Eigenvalues --- 0.04701 0.05339 0.05370 0.08840 0.09312 Eigenvalues --- 0.12618 0.12886 0.14401 0.15796 0.15976 Eigenvalues --- 0.16000 0.16002 0.16050 0.20641 0.20857 Eigenvalues --- 0.22044 0.22523 0.27424 0.29198 0.30206 Eigenvalues --- 0.36901 0.37129 0.37225 0.37230 0.37230 Eigenvalues --- 0.37233 0.37249 0.37299 0.37395 0.37445 Eigenvalues --- 0.53921 0.63477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.03314647D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78159 0.17225 0.05428 -0.00286 -0.00526 Iteration 1 RMS(Cart)= 0.00037809 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05356 0.00000 -0.00001 0.00002 0.00001 2.05357 R2 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R3 2.93533 -0.00002 0.00008 -0.00017 -0.00008 2.93525 R4 2.85204 0.00000 -0.00001 0.00003 0.00002 2.85207 R5 2.05444 0.00000 -0.00001 0.00003 0.00002 2.05445 R6 2.04914 0.00000 -0.00001 0.00001 0.00000 2.04914 R7 2.85047 0.00003 0.00006 0.00002 0.00007 2.85055 R8 2.03160 0.00000 0.00000 0.00000 -0.00001 2.03160 R9 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R10 2.03572 0.00000 -0.00001 0.00000 -0.00001 2.03572 R11 2.48777 0.00000 0.00001 0.00000 0.00000 2.48777 R12 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03108 0.00000 0.00000 0.00000 0.00000 2.03108 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.88283 0.00000 0.00003 -0.00006 -0.00003 1.88280 A2 1.89290 0.00000 -0.00001 0.00005 0.00004 1.89294 A3 1.90362 -0.00001 0.00004 -0.00008 -0.00004 1.90358 A4 1.90567 0.00000 0.00000 0.00001 0.00001 1.90569 A5 1.92484 0.00000 -0.00001 -0.00001 -0.00002 1.92481 A6 1.95242 0.00001 -0.00004 0.00007 0.00003 1.95245 A7 1.89612 0.00000 -0.00003 0.00004 0.00001 1.89613 A8 1.90804 -0.00001 -0.00002 -0.00005 -0.00007 1.90797 A9 1.95075 0.00002 0.00002 0.00005 0.00007 1.95082 A10 1.87686 0.00000 0.00002 -0.00007 -0.00005 1.87681 A11 1.91506 0.00000 0.00002 0.00004 0.00006 1.91512 A12 1.91542 0.00000 0.00000 -0.00001 -0.00001 1.91541 A13 2.01666 0.00000 0.00001 0.00001 0.00002 2.01667 A14 2.17350 0.00001 0.00000 0.00002 0.00002 2.17353 A15 2.09292 -0.00001 -0.00002 -0.00003 -0.00004 2.09287 A16 2.01232 0.00000 0.00002 -0.00002 0.00001 2.01233 A17 2.18219 0.00000 -0.00001 -0.00001 -0.00002 2.18217 A18 2.08866 0.00000 -0.00001 0.00002 0.00001 2.08867 A19 2.12547 0.00000 0.00000 0.00000 -0.00001 2.12546 A20 2.12657 0.00000 -0.00001 0.00002 0.00000 2.12657 A21 2.03114 0.00000 0.00002 -0.00001 0.00001 2.03115 A22 2.12863 0.00000 0.00000 -0.00001 -0.00002 2.12862 A23 2.12539 0.00000 -0.00001 0.00002 0.00001 2.12540 A24 2.02916 0.00000 0.00001 -0.00001 0.00001 2.02917 D1 -1.16559 0.00000 -0.00017 -0.00023 -0.00041 -1.16600 D2 0.87785 0.00000 -0.00018 -0.00033 -0.00050 0.87734 D3 3.00199 0.00000 -0.00018 -0.00034 -0.00053 3.00147 D4 3.07015 0.00000 -0.00020 -0.00020 -0.00040 3.06974 D5 -1.16960 0.00000 -0.00020 -0.00030 -0.00050 -1.17010 D6 0.95455 0.00000 -0.00021 -0.00031 -0.00052 0.95402 D7 0.93464 0.00000 -0.00016 -0.00025 -0.00041 0.93423 D8 2.97808 -0.00001 -0.00016 -0.00034 -0.00050 2.97757 D9 -1.18097 -0.00001 -0.00017 -0.00035 -0.00053 -1.18149 D10 1.00344 0.00000 0.00026 0.00000 0.00026 1.00370 D11 -2.14388 0.00000 0.00025 -0.00002 0.00023 -2.14366 D12 3.06813 0.00000 0.00031 -0.00012 0.00019 3.06832 D13 -0.07919 0.00000 0.00030 -0.00014 0.00015 -0.07903 D14 -1.09053 0.00000 0.00027 -0.00006 0.00021 -1.09031 D15 2.04534 0.00000 0.00026 -0.00008 0.00018 2.04552 D16 1.01618 0.00000 -0.00015 0.00008 -0.00007 1.01611 D17 -2.10916 0.00000 -0.00011 0.00012 0.00002 -2.10914 D18 -1.08842 0.00000 -0.00013 -0.00003 -0.00016 -1.08858 D19 2.06944 0.00000 -0.00009 0.00002 -0.00007 2.06936 D20 3.13606 0.00000 -0.00017 0.00004 -0.00013 3.13593 D21 0.01073 0.00000 -0.00013 0.00009 -0.00004 0.01069 D22 -0.01147 0.00001 0.00006 0.00014 0.00020 -0.01127 D23 3.13168 0.00000 0.00006 0.00001 0.00007 3.13175 D24 -3.13614 0.00001 0.00010 0.00019 0.00029 -3.13585 D25 0.00702 0.00001 0.00010 0.00006 0.00016 0.00717 D26 0.00590 0.00000 0.00000 -0.00003 -0.00004 0.00586 D27 -3.13889 0.00000 -0.00002 -0.00006 -0.00008 -3.13898 D28 3.14153 0.00000 -0.00002 -0.00006 -0.00007 3.14146 D29 -0.00325 0.00000 -0.00004 -0.00008 -0.00012 -0.00338 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.305867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4552 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.0692 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.187 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.285 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.8652 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6398 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3226 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.77 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5361 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.725 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7456 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5458 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.5324 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.9153 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.2976 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.03 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6716 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7804 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8435 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3759 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9617 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7758 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2625 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.7835 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 50.297 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 172.0014 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 175.9065 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -67.013 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 54.6914 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 53.5507 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 170.6312 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -67.6644 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 57.4926 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -122.8354 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 175.791 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -4.537 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -62.4825 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 117.1895 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 58.2227 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -120.8457 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -62.3616 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 118.57 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 179.683 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 0.6146 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.6573 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.4322 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.6876 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.402 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.3378 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.8452 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9965 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356460 -0.775593 0.432285 2 1 0 2.763261 -0.991938 1.416471 3 1 0 3.149738 -0.912746 -0.293073 4 6 0 1.892258 0.706517 0.407017 5 1 0 1.048942 0.818097 1.083988 6 1 0 2.692328 1.339407 0.774672 7 6 0 1.492886 1.144097 -0.980178 8 1 0 0.705566 0.572738 -1.437859 9 6 0 1.218627 -1.725870 0.149260 10 1 0 0.414469 -1.707520 0.865835 11 6 0 1.152017 -2.538401 -0.884401 12 1 0 1.934404 -2.584353 -1.619407 13 1 0 0.314996 -3.192852 -1.037326 14 6 0 2.050141 2.138591 -1.638280 15 1 0 2.842692 2.728021 -1.214443 16 1 0 1.736375 2.406880 -2.629208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086699 0.000000 3 H 1.083625 1.754473 0.000000 4 C 1.553311 2.159257 2.166424 0.000000 5 H 2.161983 2.515086 3.050485 1.087162 0.000000 6 H 2.168700 2.419112 2.534067 1.084358 1.751616 7 C 2.534960 3.452597 2.729080 1.508405 2.136386 8 H 2.835646 3.850911 3.080775 2.197658 2.556916 9 C 1.509236 2.128467 2.141499 2.537070 2.715562 10 H 2.197222 2.516363 3.075131 2.867394 2.613213 11 C 2.508353 3.206504 2.642597 3.570044 3.892462 12 H 2.767522 3.526945 2.455702 3.864970 4.434980 13 H 3.488620 4.105988 3.713295 4.447354 4.596342 14 C 3.587972 4.431733 3.511318 2.501800 3.186981 15 H 3.901724 4.556985 3.768074 2.760242 3.485417 16 H 4.459302 5.382747 4.298260 3.483417 4.096903 6 7 8 9 10 6 H 0.000000 7 C 2.134551 0.000000 8 H 3.070879 1.075079 0.000000 9 C 3.458158 3.096379 2.840032 0.000000 10 H 3.805353 3.564052 3.254430 1.077259 0.000000 11 C 4.490265 3.699481 3.191367 1.316472 2.073081 12 H 4.658536 3.808529 3.392672 2.092250 3.042279 13 H 5.429218 4.494420 3.806920 2.092026 2.416222 14 C 2.621724 1.316302 2.073631 4.338292 4.872226 15 H 2.430522 2.094200 3.043430 4.932993 5.467892 16 H 3.693202 2.091221 2.417841 5.006752 5.557971 11 12 13 14 15 11 C 0.000000 12 H 1.074464 0.000000 13 H 1.073450 1.825258 0.000000 14 C 4.821744 4.724400 5.638808 0.000000 15 H 5.540985 5.404656 6.440291 1.074803 0.000000 16 H 5.276517 5.096206 5.992612 1.073483 1.824453 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 0.659717 0.916633 -0.482076 2 1 0 1.010197 1.936582 -0.615423 3 1 0 0.515472 0.483287 -1.464750 4 6 0 -0.702869 0.958298 0.262503 5 1 0 -0.536178 1.326195 1.271853 6 1 0 -1.362858 1.659535 -0.236008 7 6 0 -1.352298 -0.402045 0.317242 8 1 0 -0.772525 -1.173856 0.790492 9 6 0 1.696926 0.135438 0.287160 10 1 0 1.955707 0.539438 1.251682 11 6 0 2.275510 -0.969939 -0.132939 12 1 0 2.042944 -1.402407 -1.088637 13 1 0 3.007021 -1.486508 0.458958 14 6 0 -2.537487 -0.683691 -0.181411 15 1 0 -3.142600 0.060987 -0.665658 16 1 0 -2.954165 -1.671418 -0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058198 1.9306334 1.6598125 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02702 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10364 1.11575 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53729 1.59668 1.63885 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01320 2.08163 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455910 0.386851 0.388730 0.248886 -0.048716 -0.037500 2 H 0.386851 0.503824 -0.021918 -0.044838 -0.000459 -0.002190 3 H 0.388730 -0.021918 0.489415 -0.041343 0.003157 -0.000746 4 C 0.248886 -0.044838 -0.041343 5.462630 0.383743 0.393968 5 H -0.048716 -0.000459 0.003157 0.383743 0.514266 -0.023278 6 H -0.037500 -0.002190 -0.000746 0.393968 -0.023278 0.491657 7 C -0.090476 0.004086 -0.000312 0.265637 -0.048381 -0.050612 8 H -0.001728 0.000020 0.000339 -0.039534 -0.000047 0.002173 9 C 0.270165 -0.048689 -0.048853 -0.091472 -0.001451 0.003524 10 H -0.040629 -0.000656 0.002209 0.000039 0.001977 -0.000037 11 C -0.078902 0.001061 0.001849 0.000612 0.000180 -0.000048 12 H -0.001786 0.000055 0.002247 0.000001 0.000006 0.000000 13 H 0.002579 -0.000063 0.000054 -0.000071 0.000000 0.000001 14 C 0.000540 -0.000026 0.000863 -0.080373 0.000665 0.001973 15 H 0.000012 -0.000001 0.000046 -0.001840 0.000083 0.002396 16 H -0.000070 0.000001 -0.000011 0.002671 -0.000066 0.000058 7 8 9 10 11 12 1 C -0.090476 -0.001728 0.270165 -0.040629 -0.078902 -0.001786 2 H 0.004086 0.000020 -0.048689 -0.000656 0.001061 0.000055 3 H -0.000312 0.000339 -0.048853 0.002209 0.001849 0.002247 4 C 0.265637 -0.039534 -0.091472 0.000039 0.000612 0.000001 5 H -0.048381 -0.000047 -0.001451 0.001977 0.000180 0.000006 6 H -0.050612 0.002173 0.003524 -0.000037 -0.000048 0.000000 7 C 5.290761 0.394985 -0.000179 0.000154 0.000109 0.000067 8 H 0.394985 0.441862 0.004262 0.000078 0.001675 0.000050 9 C -0.000179 0.004262 5.288907 0.397758 0.541970 -0.054379 10 H 0.000154 0.000078 0.397758 0.460404 -0.041059 0.002299 11 C 0.000109 0.001675 0.541970 -0.041059 5.195653 0.399408 12 H 0.000067 0.000050 -0.054379 0.002299 0.399408 0.464948 13 H 0.000002 0.000035 -0.051580 -0.002096 0.395995 -0.021368 14 C 0.544570 -0.038962 0.000198 0.000000 0.000054 0.000004 15 H -0.054821 0.002189 -0.000001 0.000000 0.000000 0.000000 16 H -0.051776 -0.001941 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002579 0.000540 0.000012 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000863 0.000046 -0.000011 4 C -0.000071 -0.080373 -0.001840 0.002671 5 H 0.000000 0.000665 0.000083 -0.000066 6 H 0.000001 0.001973 0.002396 0.000058 7 C 0.000002 0.544570 -0.054821 -0.051776 8 H 0.000035 -0.038962 0.002189 -0.001941 9 C -0.051580 0.000198 -0.000001 0.000001 10 H -0.002096 0.000000 0.000000 0.000000 11 C 0.395995 0.000054 0.000000 0.000000 12 H -0.021368 0.000004 0.000000 0.000000 13 H 0.466343 0.000000 0.000000 0.000000 14 C 0.000000 5.195731 0.399801 0.396779 15 H 0.000000 0.399801 0.472545 -0.021971 16 H 0.000000 0.396779 -0.021971 0.467848 Mulliken atomic charges: 1 1 C -0.453866 2 H 0.222941 3 H 0.224273 4 C -0.458718 5 H 0.218321 6 H 0.218662 7 C -0.203815 8 H 0.234546 9 C -0.210183 10 H 0.219560 11 C -0.418559 12 H 0.208449 13 H 0.210168 14 C -0.421819 15 H 0.201563 16 H 0.208477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006652 4 C -0.021735 7 C 0.030731 9 C 0.009377 11 C 0.000059 14 C -0.011779 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= 0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4374 ZZ= -39.2182 XY= -0.8900 XZ= 2.1017 YZ= 0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4645 ZZ= -0.3163 XY= -0.8900 XZ= 2.1017 YZ= 0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7514 YYY= -0.4748 ZZZ= 0.0854 XYY= -0.1286 XXY= -4.9233 XXZ= -1.0524 XZZ= 4.0049 YZZ= 0.8147 YYZ= -0.1319 XYZ= 1.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6864 YYYY= -212.9467 ZZZZ= -90.0044 XXXY= -11.2164 XXXZ= 30.2880 YYYX= 2.8045 YYYZ= -1.4221 ZZZX= 2.5794 ZZZY= 2.9689 XXYY= -148.5086 XXZZ= -145.8423 YYZZ= -50.9689 XXYZ= -1.3000 YYXZ= -0.0192 ZZXY= -3.3537 N-N= 2.176681854407D+02 E-N=-9.735532610301D+02 KE= 2.312811142137D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|KM1710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,2.3564603087,-0.77 55933575,0.4322845761|H,2.7632609788,-0.991937648,1.416470757|H,3.1497 381919,-0.9127455411,-0.2930725418|C,1.8922575151,0.7065170827,0.40701 71651|H,1.0489418485,0.8180967263,1.0839879076|H,2.6923278162,1.339406 7752,0.7746722209|C,1.4928855977,1.1440971249,-0.980178283|H,0.7055659 198,0.5727381225,-1.437858947|C,1.2186273495,-1.7258702439,0.149260385 3|H,0.4144688549,-1.7075196025,0.8658348039|C,1.1520167094,-2.53840107 04,-0.8844009706|H,1.9344035301,-2.5843530468,-1.619406558|H,0.3149963 019,-3.1928515337,-1.0373261969|C,2.0501410695,2.138591316,-1.63828003 35|H,2.8426919105,2.7280211293,-1.2144427325|H,1.7363748474,2.40687992 7,-2.6292075426||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926612|RM SD=2.967e-009|RMSF=7.810e-006|Dipole=0.0098975,-0.0386374,0.1279489|Qu adrupole=0.3471608,-1.2375763,0.8904155,1.5395343,0.0103976,0.5349655| PG=C01 [X(C6H10)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 16:12:38 2012.