Entering Link 1 = C:\G09W\l1.exe PID= 3468. 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 29-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\react_anti_opt_321 G.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; ------------------- react_anti_opt_321G ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.35658 0.46545 0.19979 C 1.88613 -0.92491 -0.1978 H 1.74732 1.20131 -0.47158 H 1.66671 0.6931 1.19823 H 1.4954 -1.66077 0.47357 H 1.576 -1.15256 -1.19625 C -0.18167 0.46908 0.12664 H -0.72816 -0.43222 0.31077 C -0.84319 1.61381 -0.17095 H -0.2967 2.51511 -0.35509 H -1.91198 1.61633 -0.22177 C 3.42439 -0.92854 -0.12465 H 3.97087 -0.02724 -0.30878 C 4.0859 -2.07327 0.17294 H 3.53941 -2.97457 0.35707 H 5.15469 -2.07579 0.22376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.0002 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -179.9998 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0002 estimate D2E/DX2 ! ! D26 D(2,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(2,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356585 0.465451 0.199788 2 6 0 1.886128 -0.924910 -0.197803 3 1 0 1.747318 1.201309 -0.471584 4 1 0 1.666711 0.693103 1.198235 5 1 0 1.495395 -1.660768 0.473570 6 1 0 1.576002 -1.152563 -1.196250 7 6 0 -0.181673 0.469079 0.126636 8 1 0 -0.728161 -0.432224 0.310769 9 6 0 -0.843189 1.613808 -0.170950 10 1 0 -0.296701 2.515110 -0.355086 11 1 0 -1.911979 1.616329 -0.221773 12 6 0 3.424386 -0.928538 -0.124651 13 1 0 3.970874 -0.027235 -0.308784 14 6 0 4.085902 -2.073267 0.172935 15 1 0 3.539414 -2.974570 0.357067 16 1 0 5.154691 -2.075787 0.223763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 H 2.272510 2.708485 3.067328 2.790944 2.545589 9 C 2.509019 3.727598 2.640315 3.003658 4.075197 10 H 2.691159 4.077158 2.432624 3.096369 4.619116 11 H 3.490808 4.569911 3.691219 3.959266 4.778396 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 H 2.708485 2.272510 2.545589 2.845902 3.067328 14 C 3.727598 2.509019 4.075197 3.815302 2.640315 15 H 4.077159 2.691159 4.619116 4.203143 2.432624 16 H 4.569910 3.490808 4.778395 4.558767 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 3.815302 1.355200 2.105120 0.000000 10 H 4.203141 2.105120 3.052261 1.070000 0.000000 11 H 4.558769 2.105120 2.425200 1.070000 1.853294 12 C 2.148263 3.875582 4.204707 4.967682 5.075263 13 H 2.790944 4.204707 4.756972 5.087949 4.967681 14 C 3.003658 4.967682 5.087949 6.165121 6.367042 15 H 3.096367 5.075264 4.967682 6.367042 6.734948 16 H 3.959267 5.912914 6.108749 7.052906 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.912915 0.000000 13 H 6.108750 1.070000 0.000000 14 C 7.052906 1.355200 2.105120 0.000000 15 H 7.150461 2.105120 3.052261 1.070000 0.000000 16 H 7.985490 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 -0.413094 0.239379 2 6 0 -0.604112 0.413094 -0.239379 3 1 0 0.705598 -1.284487 -0.373219 4 1 0 0.453884 -0.707970 1.256915 5 1 0 -0.705598 1.284487 0.373219 6 1 0 -0.453884 0.707970 -1.256915 7 6 0 1.882488 0.439273 0.135327 8 1 0 1.827576 1.501943 0.247648 9 6 0 3.077006 -0.156562 -0.098496 10 1 0 3.131918 -1.219232 -0.210820 11 1 0 3.965229 0.435667 -0.170788 12 6 0 -1.882488 -0.439273 -0.135327 13 1 0 -1.827576 -1.501943 -0.247648 14 6 0 -3.077006 0.156562 0.098496 15 1 0 -3.131918 1.219233 0.210815 16 1 0 -3.965228 -0.435667 0.170793 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753045 1.3077883 1.2564107 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 210.9458804158 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) = -231.680294544 A.U. after 11 cycles Convg = 0.5231D-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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.235494 0.392744 0.382889 -0.044334 -0.046820 2 C 0.235494 5.451121 -0.044334 -0.046820 0.392744 0.382889 3 H 0.392744 -0.044334 0.490198 -0.022753 0.003005 -0.001510 4 H 0.382889 -0.046820 -0.022753 0.492632 -0.001510 0.003303 5 H -0.044334 0.392744 0.003005 -0.001510 0.490198 -0.022753 6 H -0.046820 0.382889 -0.001510 0.003303 -0.022753 0.492632 7 C 0.277539 -0.079870 -0.045351 -0.045504 -0.001007 0.000297 8 H -0.032422 -0.002282 0.001724 0.001060 0.001669 0.000477 9 C -0.085311 0.002974 -0.000133 -0.001327 0.000064 0.000133 10 H -0.001583 0.000020 0.001584 0.000271 0.000001 0.000007 11 H 0.002666 -0.000074 0.000062 -0.000059 0.000001 -0.000003 12 C -0.079870 0.277539 -0.001007 0.000297 -0.045351 -0.045504 13 H -0.002282 -0.032422 0.001669 0.000477 0.001724 0.001060 14 C 0.002974 -0.085311 0.000064 0.000133 -0.000133 -0.001327 15 H 0.000020 -0.001583 0.000001 0.000007 0.001584 0.000271 16 H -0.000074 0.002666 0.000001 -0.000003 0.000062 -0.000059 7 8 9 10 11 12 1 C 0.277539 -0.032422 -0.085311 -0.001583 0.002666 -0.079870 2 C -0.079870 -0.002282 0.002974 0.000020 -0.000074 0.277539 3 H -0.045351 0.001724 -0.000133 0.001584 0.000062 -0.001007 4 H -0.045504 0.001060 -0.001327 0.000271 -0.000059 0.000297 5 H -0.001007 0.001669 0.000064 0.000001 0.000001 -0.045351 6 H 0.000297 0.000477 0.000133 0.000007 -0.000003 -0.045504 7 C 5.278820 0.398196 0.540405 -0.054113 -0.051049 0.004563 8 H 0.398196 0.446657 -0.038773 0.001977 -0.001300 0.000020 9 C 0.540405 -0.038773 5.213514 0.400332 0.393662 -0.000074 10 H -0.054113 0.001977 0.400332 0.463262 -0.018968 0.000000 11 H -0.051049 -0.001300 0.393662 -0.018968 0.465117 0.000000 12 C 0.004563 0.000020 -0.000074 0.000000 0.000000 5.278820 13 H 0.000020 0.000001 0.000000 0.000000 0.000000 0.398196 14 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 13 14 15 16 1 C -0.002282 0.002974 0.000020 -0.000074 2 C -0.032422 -0.085311 -0.001583 0.002666 3 H 0.001669 0.000064 0.000001 0.000001 4 H 0.000477 0.000133 0.000007 -0.000003 5 H 0.001724 -0.000133 0.001584 0.000062 6 H 0.001060 -0.001327 0.000271 -0.000059 7 C 0.000020 -0.000074 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.452752 2 C -0.452752 3 H 0.224036 4 H 0.236906 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 H 0.222995 9 C -0.425466 10 H 0.207209 11 H 0.209944 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 2 C 0.008190 7 C 0.000122 9 C -0.008312 12 C 0.000122 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= -0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= -0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= -18.9090 YYYX= -0.5440 YYYZ= 3.7502 ZZZX= 0.2719 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6348 YYXZ= -1.0083 ZZXY= -1.4117 N-N= 2.109458804158D+02 E-N=-9.599511012268D+02 KE= 2.311246842346D+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 -0.029259942 -0.022750826 -0.004056857 2 6 0.029259948 0.022750754 0.004056668 3 1 0.002802317 0.008086374 -0.004069119 4 1 0.004479688 0.002361804 0.009783758 5 1 -0.002802300 -0.008086357 0.004069115 6 1 -0.004479729 -0.002361794 -0.009783761 7 6 -0.006737841 0.059503408 -0.012645480 8 1 0.001876890 -0.004098543 0.002136880 9 6 0.018880179 -0.049722261 0.011756019 10 1 -0.003004125 0.003996089 -0.001609759 11 1 -0.002092855 0.005365764 -0.000947390 12 6 0.006737866 -0.059503413 0.012645483 13 1 -0.001876902 0.004098585 -0.002136683 14 6 -0.018880182 0.049722270 -0.011756023 15 1 0.003004113 -0.003996043 0.001609969 16 1 0.002092874 -0.005365812 0.000947181 ------------------------------------------------------------------- Cartesian Forces: Max 0.059503413 RMS 0.018709223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840188 RMS 0.009138564 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= 85 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=-1.52786217D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012006 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R11 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A4 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A17 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D3 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D4 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D7 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D8 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D12 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D13 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D14 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D15 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D16 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D17 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D18 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D19 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D20 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D21 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D24 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D25 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D26 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D27 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D28 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D29 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.104211 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338614 0.462133 0.210489 2 6 0 1.904099 -0.921592 -0.208504 3 1 0 1.747194 1.227284 -0.437091 4 1 0 1.649288 0.672056 1.228563 5 1 0 1.495519 -1.686743 0.439076 6 1 0 1.593425 -1.131515 -1.226578 7 6 0 -0.182288 0.524225 0.126651 8 1 0 -0.715629 -0.384369 0.334691 9 6 0 -0.855221 1.612112 -0.175183 10 1 0 -0.347316 2.531296 -0.394731 11 1 0 -1.927480 1.612333 -0.213227 12 6 0 3.425001 -0.983684 -0.124666 13 1 0 3.958341 -0.075090 -0.332706 14 6 0 4.097934 -2.071571 0.177168 15 1 0 3.590029 -2.990756 0.396716 16 1 0 5.170193 -2.071792 0.215213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 1.082476 2.166689 0.000000 4 H 1.084924 2.160972 1.758484 0.000000 5 H 2.166688 1.082476 3.053288 2.492161 0.000000 6 H 2.160972 1.084924 2.492161 3.046917 1.758484 7 C 1.524476 2.560415 2.129553 2.142600 2.793031 8 H 2.225288 2.728853 3.042790 2.740050 2.568316 9 C 2.506813 3.746280 2.643720 3.021055 4.097040 10 H 2.736803 4.126256 2.467634 3.174632 4.677941 11 H 3.488534 4.593668 3.701568 3.969401 4.798575 12 C 2.560414 1.524476 2.793031 2.779542 2.129553 13 H 2.728853 2.225288 2.568316 2.885743 3.042790 14 C 3.746279 2.506813 4.097040 3.824759 2.643720 15 H 4.126256 2.736804 4.677942 4.227840 2.467634 16 H 4.593668 3.488534 4.798575 4.577373 3.701568 6 7 8 9 10 6 H 0.000000 7 C 2.779542 0.000000 8 H 2.885743 1.073907 0.000000 9 C 3.824759 1.314322 2.065283 0.000000 10 H 4.227840 2.080243 3.028006 1.072879 0.000000 11 H 4.577374 2.084512 2.399087 1.072933 1.836941 12 C 2.142600 3.917841 4.208919 5.006097 5.163177 13 H 2.740050 4.208919 4.731498 5.103122 5.033466 14 C 3.021056 5.006097 5.103122 6.182833 6.424462 15 H 3.174632 5.163177 5.033467 6.424462 6.828041 16 H 3.969402 5.949470 6.124097 7.073130 7.211335 11 12 13 14 15 11 H 0.000000 12 C 5.949470 0.000000 13 H 6.124097 1.073907 0.000000 14 C 7.073130 1.314322 2.065283 0.000000 15 H 7.211336 2.080243 3.028006 1.072879 0.000000 16 H 8.008326 2.084512 2.399087 1.072933 1.836941 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 0.618239 -0.396741 0.250762 2 6 0 -0.618239 0.396741 -0.250763 3 1 0 0.723619 -1.302451 -0.332624 4 1 0 0.458293 -0.672841 1.287703 5 1 0 -0.723619 1.302451 0.332624 6 1 0 -0.458293 0.672841 -1.287703 7 6 0 1.912591 0.400635 0.137312 8 1 0 1.838847 1.463816 0.269546 9 6 0 3.086559 -0.139233 -0.103073 10 1 0 3.187526 -1.197661 -0.246618 11 1 0 3.974190 0.460309 -0.165083 12 6 0 -1.912591 -0.400635 -0.137312 13 1 0 -1.838847 -1.463815 -0.269545 14 6 0 -3.086559 0.139233 0.103073 15 1 0 -3.187526 1.197661 0.246617 16 1 0 -3.974190 -0.460310 0.165084 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162852 1.2881835 1.2438667 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 211.2487300523 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) = -231.688455769 A.U. after 11 cycles Convg = 0.3017D-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 -0.005077412 -0.004876750 -0.001129087 2 6 0.005077413 0.004876768 0.001129105 3 1 0.002631557 0.001597064 0.001024252 4 1 0.001011005 0.000215810 0.000564685 5 1 -0.002631570 -0.001597077 -0.001024249 6 1 -0.001010964 -0.000215816 -0.000564676 7 6 0.006343246 -0.001400428 -0.000341587 8 1 0.000448421 -0.002178318 0.001963935 9 6 0.000071321 -0.001548688 -0.000713335 10 1 -0.002013120 0.002448102 -0.000901830 11 1 -0.000004609 0.002171850 -0.000204001 12 6 -0.006343260 0.001400421 0.000341520 13 1 -0.000448423 0.002178328 -0.001963903 14 6 -0.000071333 0.001548681 0.000713336 15 1 0.002013121 -0.002448094 0.000901856 16 1 0.000004609 -0.002171854 0.000203979 ------------------------------------------------------------------- Cartesian Forces: Max 0.006343260 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843774 RMS 0.001850573 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-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 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124987D-03 EMin= 2.34633948D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693792 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R11 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A4 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A17 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D3 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D4 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D7 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D8 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D11 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D12 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D13 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D14 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D15 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D16 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D17 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D18 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D19 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D20 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D21 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D22 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D23 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D24 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D25 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D26 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D27 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D28 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D29 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.236356 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348293 0.444685 0.260710 2 6 0 1.894420 -0.904144 -0.258725 3 1 0 1.788381 1.254893 -0.312540 4 1 0 1.655280 0.569666 1.296354 5 1 0 1.454332 -1.714352 0.314525 6 1 0 1.587433 -1.029125 -1.294369 7 6 0 -0.160987 0.522658 0.170084 8 1 0 -0.690833 -0.369304 0.459765 9 6 0 -0.835427 1.586569 -0.207247 10 1 0 -0.344082 2.493688 -0.509669 11 1 0 -1.908352 1.596918 -0.228641 12 6 0 3.403700 -0.982118 -0.168099 13 1 0 3.933546 -0.090155 -0.457780 14 6 0 4.078140 -2.046028 0.209232 15 1 0 3.586795 -2.953147 0.511655 16 1 0 5.151065 -2.056377 0.230626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545124 0.000000 3 H 1.085693 2.162310 0.000000 4 H 1.087391 2.155824 1.753794 0.000000 5 H 2.162310 1.085693 3.053067 2.494214 0.000000 6 H 2.155824 1.087391 2.494214 3.045091 1.753794 7 C 1.514008 2.538571 2.137552 2.137644 2.763030 8 H 2.204595 2.736022 3.062838 2.661915 2.536136 9 C 2.508289 3.695723 2.646783 3.081968 4.051089 10 H 2.766953 4.076657 2.474040 3.310745 4.649860 11 H 3.488960 4.551625 3.713469 4.010029 4.750493 12 C 2.538571 1.514008 2.763030 2.758555 2.137552 13 H 2.736022 2.204595 2.536135 2.950059 3.062838 14 C 3.695723 2.508289 4.051089 3.727457 2.646783 15 H 4.076657 2.766953 4.649859 4.093496 2.474040 16 H 4.551625 3.488960 4.750492 4.500265 3.713469 6 7 8 9 10 6 H 0.000000 7 C 2.758555 0.000000 8 H 2.950059 1.077149 0.000000 9 C 3.727457 1.314973 2.071534 0.000000 10 H 4.093497 2.092976 3.042493 1.075055 0.000000 11 H 4.500265 2.089569 2.412941 1.073188 1.824860 12 C 2.137644 3.884033 4.187477 4.956801 5.122867 13 H 2.661915 4.187476 4.722785 5.061351 4.997704 14 C 3.081968 4.956801 5.061351 6.124733 6.378235 15 H 3.310745 5.122867 4.997704 6.378235 6.794330 16 H 4.010029 5.905335 6.084940 7.021458 7.172710 11 12 13 14 15 11 H 0.000000 12 C 5.905335 0.000000 13 H 6.084940 1.077149 0.000000 14 C 7.021458 1.314973 2.071534 0.000000 15 H 7.172710 2.092976 3.042493 1.075055 0.000000 16 H 7.961963 2.089569 2.412941 1.073188 1.824860 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 0.598169 -0.369612 0.320051 2 6 0 -0.598169 0.369612 -0.320051 3 1 0 0.699684 -1.349983 -0.135250 4 1 0 0.391499 -0.517551 1.377322 5 1 0 -0.699684 1.349983 0.135249 6 1 0 -0.391499 0.517551 -1.377322 7 6 0 1.893882 0.397624 0.162899 8 1 0 1.827063 1.460702 0.323060 9 6 0 3.056347 -0.145197 -0.125498 10 1 0 3.163817 -1.200779 -0.298532 11 1 0 3.951279 0.442459 -0.199600 12 6 0 -1.893882 -0.397624 -0.162899 13 1 0 -1.827063 -1.460702 -0.323060 14 6 0 -3.056347 0.145196 0.125499 15 1 0 -3.163817 1.200779 0.298532 16 1 0 -3.951279 -0.442459 0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869095 1.3081807 1.2699715 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 211.9260057856 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) = -231.690495144 A.U. after 12 cycles Convg = 0.2311D-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 -0.000903480 0.001037070 -0.000284433 2 6 0.000903478 -0.001037060 0.000284442 3 1 -0.000024990 0.000255819 0.001132250 4 1 -0.000152353 -0.000609725 -0.000341608 5 1 0.000024988 -0.000255819 -0.001132252 6 1 0.000152351 0.000609722 0.000341604 7 6 0.002090383 -0.001061847 0.001411186 8 1 -0.000038467 0.000471491 0.000921612 9 6 -0.000690091 0.000856016 -0.001445291 10 1 -0.000135454 -0.000215466 0.000213449 11 1 -0.000133420 -0.000023294 -0.000400851 12 6 -0.002090384 0.001061854 -0.001411162 13 1 0.000038469 -0.000471500 -0.000921636 14 6 0.000690096 -0.000856017 0.001445297 15 1 0.000135454 0.000215461 -0.000213468 16 1 0.000133421 0.000023296 0.000400859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090384 RMS 0.000816024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459757 RMS 0.000504084 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38466098D-03 EMin= 1.23154913D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845461 RMS(Int)= 0.03608798 Iteration 2 RMS(Cart)= 0.04752599 RMS(Int)= 0.00079849 Iteration 3 RMS(Cart)= 0.00110403 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R11 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A4 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A17 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D3 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D4 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D7 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D8 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D11 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D12 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D13 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D14 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D15 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D16 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D17 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D18 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D19 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D20 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D21 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D22 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D23 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D24 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D25 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D26 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D27 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D28 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D29 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.420881 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362456 0.408155 0.351587 2 6 0 1.880257 -0.867614 -0.349601 3 1 0 1.829918 1.282038 -0.093830 4 1 0 1.667660 0.380676 1.395466 5 1 0 1.412795 -1.741497 0.095815 6 1 0 1.575053 -0.840135 -1.393480 7 6 0 -0.136688 0.522800 0.271202 8 1 0 -0.679325 -0.313510 0.682486 9 6 0 -0.796960 1.533472 -0.253685 10 1 0 -0.299936 2.381827 -0.689384 11 1 0 -1.869956 1.560372 -0.281390 12 6 0 3.379401 -0.982259 -0.269217 13 1 0 3.922038 -0.145949 -0.680501 14 6 0 4.039673 -1.992931 0.255670 15 1 0 3.542649 -2.841286 0.691369 16 1 0 5.112669 -2.019832 0.283375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545111 0.000000 3 H 1.086549 2.165400 0.000000 4 H 1.087928 2.156080 1.748365 0.000000 5 H 2.165400 1.086549 3.058059 2.501533 0.000000 6 H 2.156080 1.087928 2.501533 3.045845 1.748365 7 C 1.505669 2.527196 2.139447 2.130690 2.749309 8 H 2.190699 2.814906 3.073230 2.549230 2.600057 9 C 2.509137 3.597485 2.643721 3.181664 3.966180 10 H 2.782544 3.927794 2.469919 3.496089 4.533408 11 H 3.489520 4.468095 3.715067 4.088796 4.671304 12 C 2.527196 1.505669 2.749309 2.749331 2.139447 13 H 2.814906 2.190699 2.600057 3.109532 3.073230 14 C 3.597486 2.509137 3.966181 3.543951 2.643721 15 H 3.927794 2.782544 4.533408 3.793729 2.469919 16 H 4.468095 3.489520 4.671304 4.343647 3.715067 6 7 8 9 10 6 H 0.000000 7 C 2.749330 0.000000 8 H 3.109532 1.078436 0.000000 9 C 3.543951 1.316405 2.074029 0.000000 10 H 3.793729 2.098894 3.048083 1.075440 0.000000 11 H 4.343647 2.094309 2.420350 1.073691 1.818299 12 C 2.130690 3.862660 4.222111 4.875565 5.003114 13 H 2.549230 4.222111 4.801911 5.027083 4.920853 14 C 3.181664 4.875565 5.027083 6.007327 6.234087 15 H 3.496089 5.003114 4.920853 6.234087 6.629695 16 H 4.088796 5.832742 6.051283 6.916510 7.043945 11 12 13 14 15 11 H 0.000000 12 C 5.832742 0.000000 13 H 6.051282 1.078436 0.000000 14 C 6.916510 1.316405 2.074029 0.000000 15 H 7.043945 2.098894 3.048083 1.075440 0.000000 16 H 7.867266 2.094309 2.420350 1.073691 1.818299 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 0.561943 -0.265320 0.458986 2 6 0 -0.561943 0.265320 -0.458986 3 1 0 0.664555 -1.338505 0.323579 4 1 0 0.272919 -0.100968 1.494863 5 1 0 -0.664555 1.338505 -0.323579 6 1 0 -0.272919 0.100968 -1.494862 7 6 0 1.875335 0.420370 0.190904 8 1 0 1.856757 1.493881 0.292164 9 6 0 2.994273 -0.182665 -0.151510 10 1 0 3.057960 -1.248531 -0.279759 11 1 0 3.903240 0.360600 -0.328863 12 6 0 -1.875335 -0.420370 -0.190904 13 1 0 -1.856757 -1.493881 -0.292164 14 6 0 -2.994273 0.182665 0.151509 15 1 0 -3.057960 1.248531 0.279759 16 1 0 -3.903241 -0.360600 0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481189 1.3424843 1.3195704 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 212.7512972708 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) = -231.692174746 A.U. after 12 cycles Convg = 0.5181D-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 0.002473317 0.004341923 0.002115967 2 6 -0.002473318 -0.004341921 -0.002115966 3 1 -0.001032427 -0.000612053 -0.000119315 4 1 -0.000112839 -0.001106672 -0.000938995 5 1 0.001032434 0.000612058 0.000119317 6 1 0.000112824 0.001106676 0.000938989 7 6 -0.002394474 -0.000814615 -0.000039301 8 1 -0.000269815 0.001375286 0.000217500 9 6 -0.000267380 0.000527653 -0.001703150 10 1 0.001065098 -0.000700065 0.001172869 11 1 0.000070481 -0.001022822 0.000437708 12 6 0.002394482 0.000814592 0.000039288 13 1 0.000269813 -0.001375280 -0.000217487 14 6 0.000267385 -0.000527655 0.001703135 15 1 -0.001065099 0.000700068 -0.001172861 16 1 -0.000070482 0.001022827 -0.000437697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341923 RMS 0.001427767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317663 RMS 0.000813548 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533010D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 -0.29899 Iteration 1 RMS(Cart)= 0.07699529 RMS(Int)= 0.00211498 Iteration 2 RMS(Cart)= 0.00283405 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R11 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A4 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A17 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D3 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D4 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D7 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D8 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.99880 0.00015 0.07976 0.07028 0.15003 1.14883 D11 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D12 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.01000 D13 -0.00591 -0.00005 0.09042 0.04729 0.13769 0.13178 D14 -1.10445 0.00064 0.08085 0.07555 0.15644 -0.94802 D15 2.04362 0.00062 0.08881 0.06133 0.15014 2.19377 D16 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D17 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D18 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D19 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D20 1.10445 -0.00064 -0.08085 -0.07555 -0.15643 0.94802 D21 -2.04362 -0.00062 -0.08881 -0.06133 -0.15014 -2.19377 D22 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D23 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D24 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D25 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D26 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D27 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D28 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D29 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.211331 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369067 0.387256 0.395057 2 6 0 1.873646 -0.846715 -0.393072 3 1 0 1.842886 1.283429 0.006788 4 1 0 1.675305 0.280450 1.432162 5 1 0 1.399827 -1.742888 -0.004803 6 1 0 1.567408 -0.739909 -1.430177 7 6 0 -0.130324 0.516399 0.314886 8 1 0 -0.686366 -0.272487 0.794318 9 6 0 -0.774385 1.496095 -0.282159 10 1 0 -0.259109 2.308878 -0.761131 11 1 0 -1.846793 1.539316 -0.305495 12 6 0 3.373037 -0.975859 -0.312901 13 1 0 3.929079 -0.186972 -0.792332 14 6 0 4.017098 -1.955555 0.284144 15 1 0 3.501822 -2.768337 0.763116 16 1 0 5.089506 -1.998775 0.307481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548687 0.000000 3 H 1.085533 2.167567 0.000000 4 H 1.086635 2.154372 1.750926 0.000000 5 H 2.167567 1.085533 3.058599 2.496928 0.000000 6 H 2.154372 1.086635 2.496928 3.040684 1.750926 7 C 1.507077 2.524912 2.139350 2.136416 2.747351 8 H 2.195330 2.879807 3.072164 2.508001 2.674485 9 C 2.506498 3.537390 2.641747 3.227642 3.910899 10 H 2.771346 3.826470 2.461632 3.559075 4.443074 11 H 3.487087 4.420687 3.711702 4.124242 4.626425 12 C 2.524912 1.507077 2.747351 2.739681 2.139350 13 H 2.879807 2.195330 2.674485 3.200993 3.072164 14 C 3.537390 2.506498 3.910899 3.435354 2.641747 15 H 3.826470 2.771346 4.443074 3.616475 2.461632 16 H 4.420687 3.487087 4.626425 4.256353 3.711702 6 7 8 9 10 6 H 0.000000 7 C 2.739681 0.000000 8 H 3.200993 1.077673 0.000000 9 C 3.435354 1.315706 2.072301 0.000000 10 H 3.616475 2.094607 3.043914 1.074960 0.000000 11 H 4.256353 2.092247 2.416363 1.073532 1.822243 12 C 2.136416 3.859338 4.266077 4.828313 4.917610 13 H 2.508002 4.266077 4.881301 5.021510 4.875567 14 C 3.227642 4.828313 5.021510 5.932360 6.128942 15 H 3.559075 4.917610 4.875567 6.128942 6.499695 16 H 4.124242 5.794202 6.047956 6.851788 6.950215 11 12 13 14 15 11 H 0.000000 12 C 5.794202 0.000000 13 H 6.047956 1.077673 0.000000 14 C 6.851789 1.315706 2.072301 0.000000 15 H 6.950215 2.094607 3.043914 1.074960 0.000000 16 H 7.810638 2.092247 2.416363 1.073532 1.822243 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 0.541624 -0.153557 0.531669 2 6 0 -0.541624 0.153557 -0.531669 3 1 0 0.642733 -1.228348 0.645609 4 1 0 0.208072 0.244940 1.485985 5 1 0 -0.642733 1.228348 -0.645609 6 1 0 -0.208072 -0.244941 -1.485985 7 6 0 1.868335 0.456010 0.158111 8 1 0 1.893087 1.533348 0.147777 9 6 0 2.954308 -0.222504 -0.144155 10 1 0 2.976737 -1.297179 -0.133698 11 1 0 3.875692 0.265335 -0.400152 12 6 0 -1.868336 -0.456010 -0.158112 13 1 0 -1.893087 -1.533348 -0.147777 14 6 0 -2.954308 0.222504 0.144155 15 1 0 -2.976737 1.297179 0.133699 16 1 0 -3.875692 -0.265335 0.400153 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220253 1.3653889 1.3484930 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 213.1938054079 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) = -231.692458177 A.U. after 12 cycles Convg = 0.5553D-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 0.000920412 0.001950661 0.001053247 2 6 -0.000920405 -0.001950676 -0.001053271 3 1 -0.000471005 -0.000370951 -0.000273241 4 1 -0.000323309 -0.000144895 -0.000595253 5 1 0.000471006 0.000370952 0.000273239 6 1 0.000323299 0.000144897 0.000595255 7 6 -0.001074092 -0.000136284 0.001893993 8 1 0.000005742 0.000088892 -0.000850154 9 6 -0.000382598 0.001427844 0.000163531 10 1 0.000427267 -0.000543650 -0.000080091 11 1 0.000039380 -0.000671704 -0.000372124 12 6 0.001074093 0.000136326 -0.001893922 13 1 -0.000005741 -0.000088915 0.000850116 14 6 0.000382598 -0.001427829 -0.000163504 15 1 -0.000427266 0.000543634 0.000080065 16 1 -0.000039380 0.000671699 0.000372116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950676 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032719 RMS 0.000475285 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= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48875198D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14354 -0.00641 Iteration 1 RMS(Cart)= 0.00877891 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R11 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A4 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A17 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D3 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D4 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D7 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D8 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D11 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D12 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D13 0.13178 0.00012 -0.01695 0.02347 0.00654 0.13832 D14 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D15 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D16 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D17 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D18 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D19 -0.13178 -0.00012 0.01695 -0.02347 -0.00654 -0.13832 D20 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D21 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D22 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D23 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D24 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D25 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D26 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D27 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D28 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D29 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025030 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372308 0.388492 0.398166 2 6 0 1.870405 -0.847951 -0.396181 3 1 0 1.842201 1.283409 0.004102 4 1 0 1.686024 0.279287 1.431692 5 1 0 1.400512 -1.742868 -0.002117 6 1 0 1.556689 -0.738746 -1.429707 7 6 0 -0.129530 0.518981 0.327113 8 1 0 -0.686829 -0.276665 0.792354 9 6 0 -0.770982 1.496947 -0.276607 10 1 0 -0.250404 2.304895 -0.757614 11 1 0 -1.842994 1.530220 -0.318741 12 6 0 3.372243 -0.978440 -0.325128 13 1 0 3.929542 -0.182794 -0.790369 14 6 0 4.013695 -1.956406 0.278592 15 1 0 3.493117 -2.764354 0.759599 16 1 0 5.085707 -1.989679 0.320726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551734 0.000000 3 H 1.084879 2.168805 0.000000 4 H 1.085596 2.155407 1.752332 0.000000 5 H 2.168805 1.084879 3.058346 2.495282 0.000000 6 H 2.155407 1.085596 2.495282 3.039855 1.752332 7 C 1.509170 2.528122 2.139255 2.138641 2.750524 8 H 2.199514 2.877226 3.074275 2.519576 2.671690 9 C 2.505530 3.534086 2.636877 3.230767 3.909875 10 H 2.764348 3.816923 2.450029 3.556108 4.436292 11 H 3.486497 4.410332 3.707534 4.133136 4.618840 12 C 2.528122 1.509170 2.750524 2.740735 2.139255 13 H 2.877226 2.199514 2.671690 3.191308 3.074275 14 C 3.534086 2.505530 3.909875 3.427246 2.636877 15 H 3.816923 2.764348 4.436292 3.602922 2.450029 16 H 4.410332 3.486497 4.618840 4.235599 3.707534 6 7 8 9 10 6 H 0.000000 7 C 2.740735 0.000000 8 H 3.191308 1.077072 0.000000 9 C 3.427245 1.316189 2.072548 0.000000 10 H 3.602922 2.093020 3.042585 1.074779 0.000000 11 H 4.235599 2.091815 2.415798 1.073356 1.824576 12 C 2.138641 3.863950 4.268175 4.826614 4.908249 13 H 2.519576 4.268175 4.881056 5.018008 4.864321 14 C 3.230767 4.826614 5.018008 5.926805 6.116775 15 H 3.556108 4.908249 4.864321 6.116775 6.481757 16 H 4.133136 5.787237 6.039787 6.842088 6.933993 11 12 13 14 15 11 H 0.000000 12 C 5.787237 0.000000 13 H 6.039787 1.077072 0.000000 14 C 6.842088 1.316189 2.072548 0.000000 15 H 6.933993 2.093020 3.042585 1.074779 0.000000 16 H 7.797788 2.091815 2.415798 1.073356 1.824576 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 0.540491 -0.154144 0.534863 2 6 0 -0.540491 0.154144 -0.534863 3 1 0 0.643983 -1.228587 0.643607 4 1 0 0.201469 0.242372 1.486891 5 1 0 -0.643983 1.228587 -0.643607 6 1 0 -0.201469 -0.242372 -1.486891 7 6 0 1.869413 0.458581 0.165907 8 1 0 1.892253 1.535059 0.138383 9 6 0 2.951443 -0.223958 -0.143457 10 1 0 2.966315 -1.298592 -0.133900 11 1 0 3.867096 0.261665 -0.422459 12 6 0 -1.869413 -0.458581 -0.165906 13 1 0 -1.892253 -1.535059 -0.138383 14 6 0 -2.951443 0.223958 0.143457 15 1 0 -2.966315 1.298592 0.133900 16 1 0 -3.867097 -0.261665 0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947171 1.3670197 1.3503301 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 213.1578626389 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) = -231.692520657 A.U. after 9 cycles Convg = 0.8056D-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 -0.000017145 0.000680351 0.000875318 2 6 0.000017139 -0.000680343 -0.000875299 3 1 -0.000170756 -0.000023337 -0.000033508 4 1 0.000068367 0.000036018 -0.000029898 5 1 0.000170756 0.000023337 0.000033508 6 1 -0.000068362 -0.000036019 0.000029899 7 6 0.000081570 -0.000443244 -0.000851914 8 1 0.000088155 0.000214155 0.000216126 9 6 0.000040313 -0.000134523 -0.000321288 10 1 0.000012764 0.000006544 0.000231041 11 1 -0.000032780 0.000159350 0.000267045 12 6 -0.000081569 0.000443231 0.000851882 13 1 -0.000088155 -0.000214151 -0.000216117 14 6 -0.000040314 0.000134512 0.000321271 15 1 -0.000012764 -0.000006541 -0.000231036 16 1 0.000032780 -0.000159341 -0.000267031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875318 RMS 0.000327268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552710 RMS 0.000150746 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= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94949411D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253618 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R11 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A4 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A17 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D3 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D4 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D7 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D8 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D11 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D12 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D13 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D14 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D15 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D16 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D17 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D18 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D19 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D20 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D21 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D22 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D23 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D24 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D25 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D26 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D27 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D28 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D29 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031288 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369708 0.392155 0.391701 2 6 0 1.873005 -0.851614 -0.389716 3 1 0 1.835823 1.284600 -0.011968 4 1 0 1.682520 0.295843 1.426726 5 1 0 1.406890 -1.744059 0.013954 6 1 0 1.560193 -0.755302 -1.424741 7 6 0 -0.132435 0.517540 0.316956 8 1 0 -0.688314 -0.281423 0.777755 9 6 0 -0.775323 1.501941 -0.274799 10 1 0 -0.255372 2.316316 -0.745241 11 1 0 -1.847487 1.537076 -0.311953 12 6 0 3.375148 -0.976999 -0.314971 13 1 0 3.931027 -0.178036 -0.775769 14 6 0 4.018036 -1.961400 0.276784 15 1 0 3.498085 -2.775775 0.747226 16 1 0 5.090200 -1.996535 0.313938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 H 1.084744 2.169674 0.000000 4 H 1.085543 2.156944 1.752422 0.000000 5 H 2.169674 1.084744 3.058991 2.496617 0.000000 6 H 2.156944 1.085543 2.496617 3.041502 1.752422 7 C 1.509219 2.528983 2.137898 2.138877 2.752483 8 H 2.199590 2.872013 3.073655 2.524926 2.666941 9 C 2.505396 3.544865 2.633325 3.223484 3.921983 10 H 2.763317 3.833037 2.444427 3.543329 4.452655 11 H 3.486591 4.421984 3.704120 4.126089 4.632821 12 C 2.528983 1.509219 2.752483 2.742011 2.137898 13 H 2.872013 2.199590 2.666941 3.182975 3.073655 14 C 3.544866 2.505396 3.921983 3.445599 2.633325 15 H 3.833037 2.763317 4.452655 3.632195 2.444427 16 H 4.421984 3.486591 4.632821 4.255065 3.704120 6 7 8 9 10 6 H 0.000000 7 C 2.742011 0.000000 8 H 3.182975 1.076884 0.000000 9 C 3.445599 1.316254 2.072638 0.000000 10 H 3.632195 2.092600 3.042237 1.074650 0.000000 11 H 4.255065 2.091981 2.416213 1.073382 1.824770 12 C 2.138877 3.864727 4.264926 4.834580 4.920542 13 H 2.524926 4.264926 4.874672 5.022253 4.873259 14 C 3.223484 4.834580 5.022253 5.939299 6.132325 15 H 3.543328 4.920542 4.873260 6.132325 6.499639 16 H 4.126089 5.796248 6.045490 6.854948 6.949654 11 12 13 14 15 11 H 0.000000 12 C 5.796248 0.000000 13 H 6.045490 1.076884 0.000000 14 C 6.854948 1.316254 2.072638 0.000000 15 H 6.949654 2.092600 3.042237 1.074650 0.000000 16 H 7.810867 2.091981 2.416213 1.073382 1.824770 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 0.544782 -0.175225 0.524623 2 6 0 -0.544782 0.175225 -0.524623 3 1 0 0.651189 -1.252883 0.587873 4 1 0 0.212950 0.181114 1.494836 5 1 0 -0.651189 1.252883 -0.587873 6 1 0 -0.212950 -0.181114 -1.494835 7 6 0 1.870761 0.452826 0.170966 8 1 0 1.889698 1.529540 0.173656 9 6 0 2.958021 -0.217310 -0.147325 10 1 0 2.977737 -1.291692 -0.161055 11 1 0 3.874369 0.278775 -0.404924 12 6 0 -1.870761 -0.452826 -0.170966 13 1 0 -1.889698 -1.529540 -0.173656 14 6 0 -2.958021 0.217310 0.147325 15 1 0 -2.977737 1.291692 0.161054 16 1 0 -3.874369 -0.278775 0.404924 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364480 1.3627371 1.3452941 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 213.0628355421 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) = -231.692534466 A.U. after 10 cycles Convg = 0.7711D-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 -0.000230590 0.000090266 -0.000023885 2 6 0.000230591 -0.000090267 0.000023883 3 1 0.000037684 -0.000004336 -0.000018843 4 1 0.000020976 -0.000088300 0.000008246 5 1 -0.000037685 0.000004336 0.000018843 6 1 -0.000020977 0.000088301 -0.000008247 7 6 0.000099687 0.000152726 -0.000089879 8 1 0.000010865 -0.000029624 0.000032256 9 6 0.000050690 -0.000150498 0.000022554 10 1 -0.000012914 0.000004641 0.000004020 11 1 0.000004698 0.000017785 0.000014576 12 6 -0.000099687 -0.000152729 0.000089875 13 1 -0.000010866 0.000029627 -0.000032251 14 6 -0.000050689 0.000150499 -0.000022552 15 1 0.000012914 -0.000004639 -0.000004017 16 1 -0.000004698 -0.000017787 -0.000014579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230591 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151906 RMS 0.000044176 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= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18217328D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06681 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325362 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R11 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A4 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A17 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D3 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D4 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D7 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D8 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D11 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D12 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D13 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D14 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D15 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D16 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D17 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D18 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D19 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D20 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D21 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D22 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D23 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D24 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D25 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D26 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D27 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D28 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D29 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008776 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370098 0.391300 0.393357 2 6 0 1.872615 -0.850760 -0.391372 3 1 0 1.837243 1.284412 -0.007707 4 1 0 1.682791 0.291199 1.428076 5 1 0 1.405470 -1.743871 0.009692 6 1 0 1.559922 -0.750658 -1.426090 7 6 0 -0.131662 0.517608 0.318685 8 1 0 -0.687716 -0.279906 0.781869 9 6 0 -0.774264 1.500336 -0.275882 10 1 0 -0.254187 2.313268 -0.748667 11 1 0 -1.846422 1.535928 -0.312716 12 6 0 3.374375 -0.977067 -0.316700 13 1 0 3.930429 -0.179553 -0.779883 14 6 0 4.016977 -1.959795 0.277868 15 1 0 3.496900 -2.772727 0.750652 16 1 0 5.089135 -1.995387 0.314701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.084769 2.169656 0.000000 4 H 1.085559 2.156500 1.752655 0.000000 5 H 2.169656 1.084769 3.058959 2.496043 0.000000 6 H 2.156500 1.085559 2.496043 3.040860 1.752655 7 C 1.508912 2.528584 2.138014 2.138749 2.751825 8 H 2.199104 2.873614 3.073424 2.522508 2.668497 9 C 2.505221 3.542168 2.634105 3.225307 3.918887 10 H 2.763418 3.829101 2.445740 3.546667 4.448589 11 H 3.486361 4.419694 3.704818 4.127353 4.629885 12 C 2.528584 1.508912 2.751825 2.741204 2.138014 13 H 2.873614 2.199104 2.668497 3.185681 3.073424 14 C 3.542168 2.505221 3.918887 3.440694 2.634105 15 H 3.829101 2.763418 4.448589 3.624574 2.445740 16 H 4.419694 3.486361 4.629885 4.251030 3.704818 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 3.440694 1.316131 2.072580 0.000000 10 H 3.624574 2.092521 3.042209 1.074646 0.000000 11 H 4.251030 2.091899 2.416189 1.073380 1.824698 12 C 2.138749 3.863944 4.265380 4.832225 4.917251 13 H 2.522508 4.265380 4.876105 5.020973 4.870948 14 C 3.225307 4.832225 5.020973 5.935919 6.128269 15 H 3.546667 4.917251 4.870948 6.128269 6.495071 16 H 4.127353 5.794125 6.044263 6.851884 6.945959 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044263 1.076924 0.000000 14 C 6.851884 1.316131 2.072580 0.000000 15 H 6.945959 2.092521 3.042209 1.074646 0.000000 16 H 7.808059 2.091899 2.416189 1.073380 1.824698 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 0.543872 -0.169748 0.527397 2 6 0 -0.543872 0.169747 -0.527397 3 1 0 0.649510 -1.246741 0.602561 4 1 0 0.210047 0.197588 1.492832 5 1 0 -0.649510 1.246741 -0.602561 6 1 0 -0.210047 -0.197588 -1.492832 7 6 0 1.870200 0.454176 0.169086 8 1 0 1.890260 1.530907 0.165355 9 6 0 2.956243 -0.218950 -0.146530 10 1 0 2.974881 -1.293409 -0.153823 11 1 0 3.872959 0.274552 -0.407748 12 6 0 -1.870200 -0.454176 -0.169086 13 1 0 -1.890260 -1.530907 -0.165355 14 6 0 -2.956243 0.218950 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274551 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 1.3639169 1.3466843 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 213.0977091272 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) = -231.692535279 A.U. after 9 cycles Convg = 0.6060D-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 -0.000047100 0.000051893 0.000039497 2 6 0.000047100 -0.000051895 -0.000039496 3 1 0.000013499 -0.000014540 -0.000001286 4 1 0.000003540 0.000000548 -0.000001112 5 1 -0.000013499 0.000014540 0.000001286 6 1 -0.000003538 -0.000000548 0.000001113 7 6 0.000023275 -0.000014948 -0.000002467 8 1 -0.000004784 -0.000002132 0.000008858 9 6 -0.000022984 0.000013923 0.000002170 10 1 0.000000814 0.000006236 -0.000001817 11 1 0.000002715 -0.000002263 -0.000006698 12 6 -0.000023275 0.000014950 0.000002468 13 1 0.000004784 0.000002131 -0.000008859 14 6 0.000022984 -0.000013923 -0.000002171 15 1 -0.000000814 -0.000006237 0.000001816 16 1 -0.000002715 0.000002263 0.000006699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051895 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059790 RMS 0.000010276 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= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08705 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52240428D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00090 0.00207 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017113 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R11 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A4 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A17 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D3 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D4 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D7 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D8 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D11 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D12 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D13 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D14 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D15 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D16 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D17 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D18 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D19 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D20 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D21 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D22 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D23 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D24 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D25 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D26 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D27 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D28 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14126 D29 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3488 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.715 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9726 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9726 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8227 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8675 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(2,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8228 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.2398 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8228 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.9374 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.2398 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.9374 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.2899 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -114.6688 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -174.2691 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 6.7722 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -55.8156 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 125.2258 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -64.2899 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 114.6688 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 174.2691 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -6.7722 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 55.8156 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -125.2258 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -1.0921 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1899 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) 1.0921 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) -179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370098 0.391300 0.393357 2 6 0 1.872615 -0.850760 -0.391372 3 1 0 1.837243 1.284412 -0.007707 4 1 0 1.682791 0.291199 1.428076 5 1 0 1.405470 -1.743871 0.009692 6 1 0 1.559922 -0.750658 -1.426090 7 6 0 -0.131662 0.517608 0.318685 8 1 0 -0.687716 -0.279906 0.781869 9 6 0 -0.774264 1.500336 -0.275882 10 1 0 -0.254187 2.313268 -0.748667 11 1 0 -1.846422 1.535928 -0.312716 12 6 0 3.374375 -0.977067 -0.316700 13 1 0 3.930429 -0.179553 -0.779883 14 6 0 4.016977 -1.959795 0.277868 15 1 0 3.496900 -2.772727 0.750652 16 1 0 5.089135 -1.995387 0.314701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.084769 2.169656 0.000000 4 H 1.085559 2.156500 1.752655 0.000000 5 H 2.169656 1.084769 3.058959 2.496043 0.000000 6 H 2.156500 1.085559 2.496043 3.040860 1.752655 7 C 1.508912 2.528584 2.138014 2.138749 2.751825 8 H 2.199104 2.873614 3.073424 2.522508 2.668497 9 C 2.505221 3.542168 2.634105 3.225307 3.918887 10 H 2.763418 3.829101 2.445740 3.546667 4.448589 11 H 3.486361 4.419694 3.704818 4.127353 4.629885 12 C 2.528584 1.508912 2.751825 2.741204 2.138014 13 H 2.873614 2.199104 2.668497 3.185681 3.073424 14 C 3.542168 2.505221 3.918887 3.440694 2.634105 15 H 3.829101 2.763418 4.448589 3.624574 2.445740 16 H 4.419694 3.486361 4.629885 4.251030 3.704818 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 3.440694 1.316131 2.072580 0.000000 10 H 3.624574 2.092521 3.042209 1.074646 0.000000 11 H 4.251030 2.091899 2.416189 1.073380 1.824698 12 C 2.138749 3.863944 4.265380 4.832225 4.917251 13 H 2.522508 4.265380 4.876105 5.020973 4.870948 14 C 3.225307 4.832225 5.020973 5.935919 6.128269 15 H 3.546667 4.917251 4.870948 6.128269 6.495071 16 H 4.127353 5.794125 6.044263 6.851884 6.945959 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044263 1.076924 0.000000 14 C 6.851884 1.316131 2.072580 0.000000 15 H 6.945959 2.092521 3.042209 1.074646 0.000000 16 H 7.808059 2.091899 2.416189 1.073380 1.824698 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 0.543872 -0.169748 0.527397 2 6 0 -0.543872 0.169747 -0.527397 3 1 0 0.649510 -1.246741 0.602561 4 1 0 0.210047 0.197588 1.492832 5 1 0 -0.649510 1.246741 -0.602561 6 1 0 -0.210047 -0.197588 -1.492832 7 6 0 1.870200 0.454176 0.169086 8 1 0 1.890260 1.530907 0.165355 9 6 0 2.956243 -0.218950 -0.146530 10 1 0 2.974881 -1.293409 -0.153823 11 1 0 3.872959 0.274552 -0.407748 12 6 0 -1.870200 -0.454176 -0.169086 13 1 0 -1.890260 -1.530907 -0.165355 14 6 0 -2.956243 0.218950 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274551 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053267 1.3639169 1.3466843 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.234554 0.391661 0.382656 -0.043498 -0.049134 2 C 0.234554 5.462989 -0.043498 -0.049134 0.391661 0.382656 3 H 0.391661 -0.043498 0.499274 -0.022574 0.002813 -0.001045 4 H 0.382656 -0.049134 -0.022574 0.500985 -0.001045 0.003368 5 H -0.043498 0.391661 0.002813 -0.001045 0.499274 -0.022574 6 H -0.049134 0.382656 -0.001045 0.003368 -0.022574 0.500985 7 C 0.273842 -0.082180 -0.049643 -0.045509 -0.000107 0.000959 8 H -0.040147 -0.000137 0.002211 -0.000553 0.001403 0.000209 9 C -0.080102 0.000763 0.001785 0.000950 0.000182 0.000918 10 H -0.001951 0.000056 0.002263 0.000058 0.000003 0.000062 11 H 0.002628 -0.000070 0.000055 -0.000059 0.000000 -0.000010 12 C -0.082180 0.273842 -0.000107 0.000959 -0.049643 -0.045509 13 H -0.000137 -0.040147 0.001403 0.000209 0.002211 -0.000553 14 C 0.000763 -0.080102 0.000182 0.000918 0.001785 0.000950 15 H 0.000056 -0.001951 0.000003 0.000062 0.002263 0.000058 16 H -0.000070 0.002628 0.000000 -0.000010 0.000055 -0.000059 7 8 9 10 11 12 1 C 0.273842 -0.040147 -0.080102 -0.001951 0.002628 -0.082180 2 C -0.082180 -0.000137 0.000763 0.000056 -0.000070 0.273842 3 H -0.049643 0.002211 0.001785 0.002263 0.000055 -0.000107 4 H -0.045509 -0.000553 0.000950 0.000058 -0.000059 0.000959 5 H -0.000107 0.001403 0.000182 0.000003 0.000000 -0.049643 6 H 0.000959 0.000209 0.000918 0.000062 -0.000010 -0.045509 7 C 5.268853 0.398238 0.544571 -0.054808 -0.051141 0.004460 8 H 0.398238 0.459301 -0.040980 0.002310 -0.002115 -0.000032 9 C 0.544571 -0.040980 5.195556 0.399805 0.396010 -0.000055 10 H -0.054808 0.002310 0.399805 0.469531 -0.021668 -0.000001 11 H -0.051141 -0.002115 0.396010 -0.021668 0.466151 0.000001 12 C 0.004460 -0.000032 -0.000055 -0.000001 0.000001 5.268853 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398238 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544571 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 13 14 15 16 1 C -0.000137 0.000763 0.000056 -0.000070 2 C -0.040147 -0.080102 -0.001951 0.002628 3 H 0.001403 0.000182 0.000003 0.000000 4 H 0.000209 0.000918 0.000062 -0.000010 5 H 0.002211 0.001785 0.002263 0.000055 6 H -0.000553 0.000950 0.000058 -0.000059 7 C -0.000032 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.451931 2 C -0.451931 3 H 0.215216 4 H 0.228721 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.419405 10 H 0.204339 11 H 0.210218 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 C -0.007994 7 C 0.012842 9 C -0.004848 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= -36.2173 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0228 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977091272D+02 E-N=-9.643706305118D+02 KE= 2.312831656991D+02 1|1|UNPC-CHWS-277|FOpt|RHF|3-21G|C6H10|LKB110|29-Jan-2013|0||# opt hf/ 3-21g geom=connectivity||react_anti_opt_321G||0,1|C,1.3700984264,0.391 3004993,0.3933574898|C,1.8726145483,-0.8507595566,-0.3913722527|H,1.83 72426383,1.2844119827,-0.007707151|H,1.6827908599,0.2911994466,1.42807 56449|H,1.4054703251,-1.743871037,0.0096923816|H,1.5599221208,-0.75065 84986,-1.4260904096|C,-0.1316619919,0.5176083088,0.3186851055|H,-0.687 7155728,-0.2799063353,0.7818687195|C,-0.7742640824,1.5003356188,-0.275 8824674|H,-0.2541867547,2.3132676259,-0.7486669168|H,-1.8464217175,1.5 359280232,-0.3127160417|C,3.3743749639,-0.9770673883,-0.3166998428|H,3 .9304285634,-0.1795527458,-0.7798834373|C,4.0169770318,-1.9597947002,0 .2778677522|H,3.4968996853,-2.7727266924,0.7506522061|H,5.0891346659,- 1.995387121,0.3147013397||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 925353|RMSD=6.060e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.89 54304,0.3569049,-1.2523352,0.7091244,-0.0538868,-2.135236|PG=C01 [X(C6 H10)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 10:26:13 2013.