Entering Link 1 = C:\G09W\l1.exe PID= 4168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Gauche\lkr_g auche6.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; --------------------- Gauche 6 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.656 1.09077 -0.20653 C -0.507 0.57385 0.67081 H 1.50286 1.32933 0.43365 H 0.34824 2.02198 -0.67211 H -0.77088 1.32949 1.40393 H -1.37684 0.42365 0.0408 C 1.14191 0.14309 -1.28491 C 2.35598 -0.34614 -1.42731 H 0.39207 -0.11896 -2.01197 H 2.60036 -0.99482 -2.24686 H 3.15638 -0.12731 -0.74741 C -0.16139 -0.72556 1.3594 C 0.99415 -1.34453 1.23953 H -0.92395 -1.1371 1.99506 H 1.20026 -2.26194 1.75743 H 1.78322 -0.96158 0.61828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 estimate D2E/DX2 ! ! R2 R(1,3) 1.0881 estimate D2E/DX2 ! ! R3 R(1,4) 1.0856 estimate D2E/DX2 ! ! R4 R(1,7) 1.5156 estimate D2E/DX2 ! ! R5 R(2,5) 1.0854 estimate D2E/DX2 ! ! R6 R(2,6) 1.0845 estimate D2E/DX2 ! ! R7 R(2,12) 1.5107 estimate D2E/DX2 ! ! R8 R(7,8) 1.3167 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0727 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0747 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9623 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4787 estimate D2E/DX2 ! ! A3 A(2,1,7) 115.8452 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.5526 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8302 estimate D2E/DX2 ! ! A6 A(4,1,7) 108.7886 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4791 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.6658 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.9763 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0863 estimate D2E/DX2 ! ! A11 A(5,2,12) 110.2784 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.218 estimate D2E/DX2 ! ! A13 A(1,7,8) 127.2215 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.1625 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.5968 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.1343 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.9325 estimate D2E/DX2 ! ! A18 A(10,8,11) 115.933 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.3184 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.8921 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7807 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7674 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9761 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2566 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 58.2494 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 174.8931 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -64.3774 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -57.3732 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 59.2706 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 179.9974 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -63.3589 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 57.3706 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -120.82 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 60.8071 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 1.5294 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -176.8435 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 116.7143 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -61.6586 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 0.49 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 179.3998 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -121.6814 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 57.2284 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 120.8986 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -60.1915 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -178.4427 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 1.4027 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1335 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.7119 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.2802 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.7708 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.4101 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.6408 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 0.656003 1.090770 -0.206532 2 6 0 -0.506999 0.573854 0.670814 3 1 0 1.502857 1.329330 0.433655 4 1 0 0.348244 2.021978 -0.672114 5 1 0 -0.770878 1.329494 1.403934 6 1 0 -1.376841 0.423649 0.040798 7 6 0 1.141906 0.143090 -1.284910 8 6 0 2.355982 -0.346135 -1.427306 9 1 0 0.392074 -0.118961 -2.011967 10 1 0 2.600355 -0.994816 -2.246863 11 1 0 3.156378 -0.127309 -0.747414 12 6 0 -0.161394 -0.725562 1.359395 13 6 0 0.994146 -1.344530 1.239528 14 1 0 -0.923945 -1.137099 1.995063 15 1 0 1.200256 -2.261941 1.757431 16 1 0 1.783224 -0.961585 0.618277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545805 0.000000 3 H 1.088077 2.160210 0.000000 4 H 1.085648 2.152199 1.742302 0.000000 5 H 2.164851 1.085398 2.472107 2.458036 0.000000 6 H 2.153759 1.084484 3.044216 2.457400 1.745247 7 C 1.515618 2.594090 2.119178 2.129704 3.506591 8 C 2.538684 3.666763 2.645407 3.195198 4.538822 9 H 2.189224 2.913012 3.051630 2.526014 3.888298 10 H 3.506155 4.541939 3.713668 4.080795 5.485977 11 H 2.833398 3.990405 2.500170 3.537050 4.708918 12 C 2.533639 1.510651 2.801661 3.454813 2.143993 13 C 2.852388 2.501413 2.838617 3.924913 3.208230 14 H 3.508085 2.203370 3.796134 4.325745 2.541052 15 H 3.923523 3.483847 3.839424 4.998057 4.112023 16 H 2.482559 2.757799 2.315379 3.553298 3.519906 6 7 8 9 10 6 H 0.000000 7 C 2.860123 0.000000 8 C 4.084344 1.316662 0.000000 9 H 2.763572 1.076815 2.061642 0.000000 10 H 4.802450 2.085008 1.073396 2.387216 0.000000 11 H 4.634102 2.102406 1.072740 3.039825 1.819361 12 C 2.129952 3.073353 3.774501 3.469924 4.550259 13 C 3.191393 2.933877 3.156485 3.526574 3.854495 14 H 2.541693 4.082261 4.805846 4.338755 5.516781 15 H 4.098859 3.878585 3.892116 4.410655 4.427218 16 H 3.498338 2.292099 2.211615 3.092490 2.979570 11 12 13 14 15 11 H 0.000000 12 C 3.975445 0.000000 13 C 3.178807 1.316345 0.000000 14 H 5.018954 1.074672 2.071940 0.000000 15 H 3.828488 2.091168 1.073475 2.415361 0.000000 16 H 2.108715 2.094399 1.074823 3.042222 1.824404 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 -0.264689 -1.108356 0.419843 2 6 0 1.191574 -0.992473 -0.085509 3 1 0 -0.315633 -0.734285 1.440326 4 1 0 -0.531584 -2.159834 0.462169 5 1 0 1.848285 -1.554569 0.570897 6 1 0 1.255637 -1.448788 -1.067232 7 6 0 -1.308003 -0.372398 -0.396833 8 6 0 -2.121033 0.576263 0.018646 9 1 0 -1.382375 -0.703976 -1.418623 10 1 0 -2.843866 1.016276 -0.641717 11 1 0 -2.110273 0.955445 1.022079 12 6 0 1.646230 0.445363 -0.174861 13 6 0 0.900277 1.480987 0.147316 14 1 0 2.655508 0.598395 -0.510807 15 1 0 1.269461 2.486635 0.078590 16 1 0 -0.111294 1.368387 0.492701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3721940 2.8721004 2.0626122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 225.4590012918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.677613556 A.U. after 12 cycles Convg = 0.8260D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17419 -11.16952 -11.16885 -11.16445 -11.15649 Alpha occ. eigenvalues -- -11.14480 -1.10349 -1.04248 -0.97710 -0.87455 Alpha occ. eigenvalues -- -0.76812 -0.73021 -0.66513 -0.63265 -0.61856 Alpha occ. eigenvalues -- -0.57023 -0.54813 -0.53917 -0.48959 -0.47989 Alpha occ. eigenvalues -- -0.46734 -0.36784 -0.34152 Alpha virt. eigenvalues -- 0.18220 0.20159 0.27820 0.29818 0.30631 Alpha virt. eigenvalues -- 0.32667 0.35168 0.35797 0.36545 0.38139 Alpha virt. eigenvalues -- 0.38526 0.41892 0.42688 0.50190 0.54405 Alpha virt. eigenvalues -- 0.60462 0.61941 0.87773 0.91461 0.93819 Alpha virt. eigenvalues -- 0.94875 0.97452 1.03336 1.03437 1.05865 Alpha virt. eigenvalues -- 1.08528 1.09977 1.11843 1.13547 1.16752 Alpha virt. eigenvalues -- 1.20758 1.24143 1.29486 1.34101 1.35148 Alpha virt. eigenvalues -- 1.35964 1.38488 1.39630 1.41292 1.43126 Alpha virt. eigenvalues -- 1.46006 1.49595 1.59439 1.64881 1.71187 Alpha virt. eigenvalues -- 1.75971 1.82289 2.02913 2.09494 2.28849 Alpha virt. eigenvalues -- 2.58281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455019 0.253666 0.389263 0.391292 -0.037661 -0.043747 2 C 0.253666 5.431162 -0.042866 -0.043571 0.388651 0.381686 3 H 0.389263 -0.042866 0.506267 -0.023614 -0.002576 0.003342 4 H 0.391292 -0.043571 -0.023614 0.491591 -0.001521 -0.001510 5 H -0.037661 0.388651 -0.002576 -0.001521 0.499223 -0.028239 6 H -0.043747 0.381686 0.003342 -0.001510 -0.028239 0.518681 7 C 0.268711 -0.076320 -0.055594 -0.045079 0.003170 -0.001155 8 C -0.072664 0.000892 0.001763 0.000719 -0.000041 0.000070 9 H -0.042012 0.000455 0.002579 -0.000813 -0.000038 0.001557 10 H 0.002454 -0.000058 0.000045 -0.000064 0.000000 0.000001 11 H -0.001101 0.000066 0.002337 -0.000004 -0.000001 0.000003 12 C -0.082172 0.267204 -0.000656 0.003549 -0.046027 -0.049235 13 C -0.005704 -0.075527 0.001225 -0.000010 0.000854 0.001189 14 H 0.002404 -0.039610 -0.000025 -0.000032 -0.000460 -0.000707 15 H -0.000013 0.002764 -0.000020 0.000000 -0.000052 -0.000055 16 H -0.003470 -0.003422 0.000149 0.000219 0.000015 0.000114 7 8 9 10 11 12 1 C 0.268711 -0.072664 -0.042012 0.002454 -0.001101 -0.082172 2 C -0.076320 0.000892 0.000455 -0.000058 0.000066 0.267204 3 H -0.055594 0.001763 0.002579 0.000045 0.002337 -0.000656 4 H -0.045079 0.000719 -0.000813 -0.000064 -0.000004 0.003549 5 H 0.003170 -0.000041 -0.000038 0.000000 -0.000001 -0.046027 6 H -0.001155 0.000070 0.001557 0.000001 0.000003 -0.049235 7 C 5.274092 0.548924 0.398770 -0.050948 -0.055054 0.005924 8 C 0.548924 5.226135 -0.043259 0.398849 0.400350 0.001024 9 H 0.398770 -0.043259 0.462652 -0.002571 0.002362 0.000036 10 H -0.050948 0.398849 -0.002571 0.461017 -0.021448 -0.000013 11 H -0.055054 0.400350 0.002362 -0.021448 0.472511 0.000004 12 C 0.005924 0.001024 0.000036 -0.000013 0.000004 5.274256 13 C -0.022004 -0.013959 0.000079 0.000229 -0.000664 0.543964 14 H -0.000089 -0.000015 -0.000005 0.000000 -0.000001 0.404808 15 H 0.000223 0.000269 -0.000003 -0.000006 0.000017 -0.050280 16 H -0.009193 -0.007806 0.000387 0.000200 -0.000504 -0.052526 13 14 15 16 1 C -0.005704 0.002404 -0.000013 -0.003470 2 C -0.075527 -0.039610 0.002764 -0.003422 3 H 0.001225 -0.000025 -0.000020 0.000149 4 H -0.000010 -0.000032 0.000000 0.000219 5 H 0.000854 -0.000460 -0.000052 0.000015 6 H 0.001189 -0.000707 -0.000055 0.000114 7 C -0.022004 -0.000089 0.000223 -0.009193 8 C -0.013959 -0.000015 0.000269 -0.007806 9 H 0.000079 -0.000005 -0.000003 0.000387 10 H 0.000229 0.000000 -0.000006 0.000200 11 H -0.000664 -0.000001 0.000017 -0.000504 12 C 0.543964 0.404808 -0.050280 -0.052526 13 C 5.241560 -0.042907 0.396691 0.398710 14 H -0.042907 0.461231 -0.002643 0.002075 15 H 0.396691 -0.002643 0.470809 -0.020927 16 H 0.398710 0.002075 -0.020927 0.449734 Mulliken atomic charges: 1 1 C -0.474264 2 C -0.445172 3 H 0.218380 4 H 0.228849 5 H 0.224703 6 H 0.218004 7 C -0.184375 8 C -0.441251 9 H 0.219826 10 H 0.212312 11 H 0.201127 12 C -0.219859 13 C -0.423724 14 H 0.215975 15 H 0.203226 16 H 0.246244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027036 2 C -0.002465 7 C 0.035450 8 C -0.027812 12 C -0.003884 13 C 0.025746 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 646.7764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1057 Y= -0.4621 Z= -0.0571 Tot= 0.4775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8853 YY= -37.7852 ZZ= -39.4154 XY= -1.8973 XZ= -0.3119 YZ= 0.8211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1900 YY= 0.9101 ZZ= -0.7201 XY= -1.8973 XZ= -0.3119 YZ= 0.8211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1651 YYY= 0.7305 ZZZ= -0.5043 XYY= 0.9367 XXY= 4.5286 XXZ= -4.1183 XZZ= -3.4816 YZZ= -2.2653 YYZ= 0.6868 XYZ= -1.7792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.4681 YYYY= -275.7197 ZZZZ= -83.1943 XXXY= -15.9851 XXXZ= 1.2353 YYYX= 3.6848 YYYZ= 0.5618 ZZZX= 0.1764 ZZZY= 3.1075 XXYY= -130.7222 XXZZ= -99.3990 YYZZ= -63.9878 XXYZ= -2.9388 YYXZ= -0.2997 ZZXY= -4.6120 N-N= 2.254590012918D+02 E-N=-9.892251410278D+02 KE= 2.313405707476D+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 0.014686047 0.007118001 0.005177831 2 6 0.005964194 -0.007307514 -0.010123491 3 1 -0.002600552 0.001393405 0.000850752 4 1 -0.000476475 -0.000054389 -0.001714107 5 1 0.001116486 0.000091147 0.000011571 6 1 -0.002950030 -0.000539766 -0.000054755 7 6 -0.009711607 0.003005424 -0.010304512 8 6 -0.000941046 0.007084589 -0.008472393 9 1 -0.000394165 -0.001603201 -0.000329807 10 1 0.000104050 0.000018570 0.000101348 11 1 0.001229493 0.001797226 0.000904885 12 6 0.000636287 0.000098994 0.004205972 13 6 0.005555802 -0.000455611 0.006693611 14 1 -0.001819017 -0.001127160 -0.000608312 15 1 -0.001664915 -0.000593363 0.000984058 16 1 -0.008734551 -0.008926351 0.012677347 ------------------------------------------------------------------- Cartesian Forces: Max 0.014686047 RMS 0.005139672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078413838 RMS 0.014796800 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00559 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04105 0.05282 0.05404 0.09218 0.09834 Eigenvalues --- 0.12758 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28011 0.30793 0.31285 Eigenvalues --- 0.35036 0.35320 0.35350 0.35458 0.36382 Eigenvalues --- 0.36627 0.36646 0.36794 0.36804 0.36886 Eigenvalues --- 0.62770 0.62851 RFO step: Lambda=-6.38681264D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.31867484 RMS(Int)= 0.01806359 Iteration 2 RMS(Cart)= 0.04830238 RMS(Int)= 0.00115837 Iteration 3 RMS(Cart)= 0.00120695 RMS(Int)= 0.00107978 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00107978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92115 0.01552 0.00000 0.03200 0.03200 2.95315 R2 2.05617 -0.00122 0.00000 -0.00208 -0.00208 2.05408 R3 2.05158 0.00082 0.00000 0.00140 0.00140 2.05298 R4 2.86410 0.00332 0.00000 0.00634 0.00634 2.87044 R5 2.05111 -0.00020 0.00000 -0.00034 -0.00034 2.05077 R6 2.04938 0.00247 0.00000 0.00419 0.00419 2.05357 R7 2.85472 0.01900 0.00000 0.03577 0.03577 2.89049 R8 2.48813 -0.00214 0.00000 -0.00219 -0.00219 2.48594 R9 2.03488 0.00089 0.00000 0.00147 0.00147 2.03636 R10 2.02842 -0.00006 0.00000 -0.00011 -0.00011 2.02832 R11 2.02719 0.00186 0.00000 0.00304 0.00304 2.03023 R12 2.48753 -0.00141 0.00000 -0.00145 -0.00145 2.48608 R13 2.03084 0.00136 0.00000 0.00225 0.00225 2.03308 R14 2.02857 0.00066 0.00000 0.00109 0.00109 2.02966 R15 2.03112 -0.01692 0.00000 -0.02789 -0.02789 2.00323 A1 1.90175 -0.00233 0.00000 0.01750 0.01452 1.91627 A2 1.89331 -0.01021 0.00000 -0.04893 -0.04819 1.84512 A3 2.02188 0.02065 0.00000 0.05362 0.05191 2.07379 A4 1.85969 0.00258 0.00000 -0.00104 -0.00024 1.85945 A5 1.88199 0.00203 0.00000 0.03831 0.03579 1.91778 A6 1.89872 -0.01383 0.00000 -0.06284 -0.06182 1.83690 A7 1.91077 -0.01986 0.00000 -0.04740 -0.04543 1.86534 A8 1.89658 -0.02366 0.00000 -0.05142 -0.05463 1.84195 A9 1.95435 0.07841 0.00000 0.20482 0.20481 2.15917 A10 1.86901 0.01013 0.00000 -0.00442 -0.00834 1.86067 A11 1.92472 -0.03059 0.00000 -0.08579 -0.08522 1.83950 A12 1.90621 -0.01735 0.00000 -0.02453 -0.02676 1.87945 A13 2.22043 0.00062 0.00000 0.00140 0.00124 2.22167 A14 1.99251 0.00056 0.00000 0.00181 0.00164 1.99415 A15 2.06990 -0.00126 0.00000 -0.00403 -0.00419 2.06572 A16 2.11419 0.00069 0.00000 0.00219 0.00218 2.11637 A17 2.14558 -0.00112 0.00000 -0.00356 -0.00357 2.14201 A18 2.02341 0.00043 0.00000 0.00135 0.00134 2.02476 A19 2.16976 0.04494 0.00000 0.11220 0.11212 2.28189 A20 2.02270 -0.02280 0.00000 -0.05726 -0.05733 1.96536 A21 2.09057 -0.02219 0.00000 -0.05535 -0.05542 2.03514 A22 2.12524 -0.00604 0.00000 -0.01912 -0.01914 2.10610 A23 2.12888 0.00821 0.00000 0.02601 0.02599 2.15487 A24 2.02906 -0.00217 0.00000 -0.00688 -0.00690 2.02216 D1 1.01664 0.00277 0.00000 0.03225 0.03153 1.04818 D2 3.05246 -0.00950 0.00000 -0.02844 -0.02812 3.02434 D3 -1.12360 0.00257 0.00000 0.03605 0.03539 -1.08821 D4 -1.00135 0.00648 0.00000 0.05060 0.05015 -0.95120 D5 1.03447 -0.00579 0.00000 -0.01008 -0.00950 1.02496 D6 -3.14159 0.00628 0.00000 0.05440 0.05401 -3.08758 D7 3.14155 0.01815 0.00000 0.13407 0.13415 -3.00749 D8 -1.10582 0.00588 0.00000 0.07338 0.07449 -1.03133 D9 1.00131 0.01795 0.00000 0.13787 0.13800 1.13931 D10 -2.10871 -0.01395 0.00000 -0.11843 -0.11934 -2.22804 D11 1.06128 -0.01000 0.00000 -0.08367 -0.08454 0.97674 D12 0.02669 -0.00122 0.00000 -0.02893 -0.02793 -0.00123 D13 -3.08650 0.00273 0.00000 0.00583 0.00687 -3.07963 D14 2.03705 -0.00424 0.00000 -0.04234 -0.04250 1.99455 D15 -1.07615 -0.00029 0.00000 -0.00758 -0.00770 -1.08384 D16 0.00855 0.00515 0.00000 0.04657 0.04448 0.05304 D17 3.13112 0.00223 0.00000 0.02069 0.01857 -3.13350 D18 -2.12374 -0.00185 0.00000 0.02670 0.02876 -2.09498 D19 0.99882 -0.00478 0.00000 0.00082 0.00285 1.00167 D20 2.11008 0.01407 0.00000 0.09686 0.09694 2.20702 D21 -1.05054 0.01115 0.00000 0.07098 0.07102 -0.97952 D22 -3.11441 0.00203 0.00000 0.01792 0.01789 -3.09652 D23 0.02448 0.00099 0.00000 0.01023 0.01020 0.03468 D24 -0.00233 -0.00205 0.00000 -0.01811 -0.01807 -0.02040 D25 3.13656 -0.00309 0.00000 -0.02580 -0.02577 3.11080 D26 3.12903 -0.00138 0.00000 -0.01248 -0.01245 3.11658 D27 -0.01345 0.00028 0.00000 -0.00020 -0.00017 -0.01363 D28 0.00716 0.00162 0.00000 0.01426 0.01423 0.02139 D29 -3.13532 0.00328 0.00000 0.02654 0.02651 -3.10881 Item Value Threshold Converged? Maximum Force 0.078414 0.000450 NO RMS Force 0.014797 0.000300 NO Maximum Displacement 1.120835 0.001800 NO RMS Displacement 0.355600 0.001200 NO Predicted change in Energy=-3.511138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729460 1.055818 -0.274071 2 6 0 -0.387115 0.469010 0.648465 3 1 0 1.585232 1.352510 0.326878 4 1 0 0.315096 1.968161 -0.693800 5 1 0 -0.664422 1.253305 1.345373 6 1 0 -1.245735 0.310523 0.001492 7 6 0 1.194769 0.241726 -1.469067 8 6 0 2.431133 -0.083432 -1.779263 9 1 0 0.406110 -0.039084 -2.147573 10 1 0 2.655002 -0.631377 -2.674638 11 1 0 3.273081 0.185186 -1.168364 12 6 0 -0.209758 -0.788160 1.501509 13 6 0 0.839253 -1.560728 1.684431 14 1 0 -1.094358 -1.036283 2.061325 15 1 0 0.789603 -2.404053 2.347696 16 1 0 1.774016 -1.398893 1.211397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562739 0.000000 3 H 1.086973 2.184980 0.000000 4 H 1.086389 2.131250 1.741854 0.000000 5 H 2.145811 1.085218 2.471460 2.372488 0.000000 6 H 2.129036 1.086702 3.034136 2.380627 1.741487 7 C 1.518972 2.652915 2.147492 2.086970 3.521499 8 C 2.541493 3.760529 2.685760 3.140840 4.597029 9 H 2.193941 2.950456 3.074048 2.480075 3.875175 10 H 3.509567 4.637708 3.753573 4.019512 5.543562 11 H 2.833332 4.096151 2.539139 3.486243 4.792043 12 C 2.726732 1.529581 3.030547 3.562606 2.097303 13 C 3.270183 2.587864 3.299453 4.287631 3.208548 14 H 3.627295 2.182263 3.986833 4.313230 2.437139 15 H 4.341427 3.539286 4.339182 5.347160 4.061417 16 H 3.053411 2.911433 2.896245 4.134644 3.605285 6 7 8 9 10 6 H 0.000000 7 C 2.850147 0.000000 8 C 4.104345 1.315502 0.000000 9 H 2.733002 1.077593 2.058722 0.000000 10 H 4.823338 2.085183 1.073339 2.384559 0.000000 11 H 4.669472 2.100714 1.074351 3.037872 1.821444 12 C 2.128475 3.443499 4.270177 3.775739 5.066718 13 C 3.268186 3.649628 4.088235 4.145753 4.812704 14 H 2.465707 4.397394 5.299729 4.578278 6.054006 15 H 4.125070 4.661758 5.011157 5.093878 5.643219 16 H 3.674897 3.195630 3.332610 3.873361 4.057892 11 12 13 14 15 11 H 0.000000 12 C 4.495085 0.000000 13 C 4.136444 1.315578 0.000000 14 H 5.567530 1.075860 2.038613 0.000000 15 H 5.023395 2.079872 1.074050 2.345658 0.000000 16 H 3.227966 2.095833 1.060063 3.013541 1.808477 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 -0.581040 -0.949435 0.444696 2 6 0 0.889165 -1.102510 -0.062473 3 1 0 -0.581072 -0.586240 1.469196 4 1 0 -0.988762 -1.956003 0.473408 5 1 0 1.376463 -1.815582 0.594617 6 1 0 0.813051 -1.579043 -1.036148 7 6 0 -1.563041 -0.144307 -0.388801 8 6 0 -2.323951 0.849771 0.015389 9 1 0 -1.664154 -0.485431 -1.405963 10 1 0 -3.017197 1.327026 -0.650715 11 1 0 -2.301065 1.227050 1.021056 12 6 0 1.868432 0.065341 -0.192005 13 6 0 1.733873 1.337020 0.116980 14 1 0 2.829731 -0.240532 -0.565932 15 1 0 2.547549 2.023952 -0.023160 16 1 0 0.844829 1.749529 0.520923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6537918 2.1512852 1.6911491 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.2079334818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.682323275 A.U. after 13 cycles Convg = 0.5880D-08 -V/T = 2.0022 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 0.013898043 -0.000675364 0.007202783 2 6 -0.001363096 -0.005506331 -0.008185964 3 1 -0.000203523 -0.001983327 -0.000497139 4 1 -0.001643182 0.002293885 0.003283137 5 1 -0.001371846 0.003054780 -0.001700267 6 1 -0.003782065 -0.001514384 0.003165319 7 6 -0.011208268 -0.005762587 0.003811996 8 6 0.001706547 0.001554625 0.002802259 9 1 -0.000840521 -0.001768441 0.001043514 10 1 -0.000021465 0.000367283 -0.000177555 11 1 -0.000512786 -0.000069943 0.001440823 12 6 0.005025720 0.003314574 -0.003940620 13 6 -0.003385867 0.002634526 0.000753517 14 1 -0.003692651 0.001592169 -0.002078406 15 1 -0.000316679 0.000299702 0.000094491 16 1 0.007711640 0.002168833 -0.007017888 ------------------------------------------------------------------- Cartesian Forces: Max 0.013898043 RMS 0.004100818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030361153 RMS 0.006691610 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= -4.71D-03 DEPred=-3.51D-02 R= 1.34D-01 Trust test= 1.34D-01 RLast= 4.29D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00573 0.00652 0.01674 0.01710 Eigenvalues --- 0.03034 0.03191 0.03192 0.03196 0.03197 Eigenvalues --- 0.03793 0.05306 0.05427 0.10263 0.11003 Eigenvalues --- 0.13494 0.13927 0.15949 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16045 0.21537 0.22022 Eigenvalues --- 0.22056 0.27648 0.30436 0.30921 0.35032 Eigenvalues --- 0.35312 0.35342 0.35449 0.36028 0.36381 Eigenvalues --- 0.36639 0.36794 0.36804 0.36883 0.52124 Eigenvalues --- 0.62767 0.62849 RFO step: Lambda=-8.28507561D-03 EMin= 2.45202412D-03 Quartic linear search produced a step of -0.50903. Iteration 1 RMS(Cart)= 0.23227489 RMS(Int)= 0.02050843 Iteration 2 RMS(Cart)= 0.04700818 RMS(Int)= 0.00081892 Iteration 3 RMS(Cart)= 0.00150995 RMS(Int)= 0.00047017 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00047017 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95315 -0.01259 -0.01629 0.00524 -0.01105 2.94210 R2 2.05408 -0.00098 0.00106 -0.00325 -0.00218 2.05190 R3 2.05298 0.00128 -0.00071 0.00306 0.00235 2.05532 R4 2.87044 -0.00731 -0.00323 -0.00623 -0.00945 2.86099 R5 2.05077 0.00147 0.00017 0.00176 0.00193 2.05270 R6 2.05357 0.00132 -0.00213 0.00560 0.00347 2.05704 R7 2.89049 -0.01441 -0.01821 0.00850 -0.00971 2.88078 R8 2.48594 -0.00031 0.00112 -0.00234 -0.00122 2.48471 R9 2.03636 0.00042 -0.00075 0.00189 0.00114 2.03750 R10 2.02832 -0.00004 0.00005 -0.00016 -0.00010 2.02822 R11 2.03023 0.00040 -0.00155 0.00328 0.00173 2.03196 R12 2.48608 -0.00066 0.00074 -0.00191 -0.00117 2.48491 R13 2.03308 0.00159 -0.00114 0.00417 0.00303 2.03611 R14 2.02966 -0.00016 -0.00055 0.00076 0.00020 2.02986 R15 2.00323 0.01026 0.01420 -0.01110 0.00310 2.00633 A1 1.91627 0.00677 -0.00739 -0.01381 -0.02161 1.89466 A2 1.84512 0.00256 0.02453 0.00163 0.02627 1.87139 A3 2.07379 -0.02072 -0.02642 -0.00939 -0.03618 2.03761 A4 1.85945 -0.00221 0.00012 0.01537 0.01566 1.87511 A5 1.91778 0.00560 -0.01822 -0.00949 -0.02836 1.88941 A6 1.83690 0.00944 0.03147 0.02134 0.05281 1.88971 A7 1.86534 0.00568 0.02313 -0.02615 -0.00401 1.86133 A8 1.84195 0.01369 0.02781 -0.01801 0.01122 1.85317 A9 2.15917 -0.03036 -0.10425 0.08876 -0.01558 2.14359 A10 1.86067 -0.00468 0.00425 0.01957 0.02581 1.88647 A11 1.83950 0.01210 0.04338 -0.03429 0.00881 1.84831 A12 1.87945 0.00551 0.01362 -0.03453 -0.01976 1.85969 A13 2.22167 -0.00892 -0.00063 -0.01801 -0.01918 2.20250 A14 1.99415 0.00407 -0.00083 0.01100 0.00963 2.00378 A15 2.06572 0.00488 0.00213 0.00959 0.01119 2.07690 A16 2.11637 0.00075 -0.00111 0.00390 0.00278 2.11915 A17 2.14201 -0.00160 0.00182 -0.00746 -0.00565 2.13636 A18 2.02476 0.00086 -0.00068 0.00361 0.00292 2.02767 A19 2.28189 -0.01445 -0.05707 0.05945 0.00201 2.28390 A20 1.96536 0.00332 0.02918 -0.04165 -0.01282 1.95254 A21 2.03514 0.01115 0.02821 -0.01629 0.01156 2.04670 A22 2.10610 0.00089 0.00975 -0.01134 -0.00168 2.10442 A23 2.15487 -0.00255 -0.01323 0.01147 -0.00184 2.15303 A24 2.02216 0.00167 0.00351 0.00005 0.00348 2.02564 D1 1.04818 0.00042 -0.01605 -0.18353 -0.19960 0.84858 D2 3.02434 0.00373 0.01432 -0.18081 -0.16694 2.85739 D3 -1.08821 0.00125 -0.01801 -0.17812 -0.19625 -1.28446 D4 -0.95120 -0.00156 -0.02553 -0.19573 -0.22102 -1.17222 D5 1.02496 0.00175 0.00484 -0.19300 -0.18837 0.83660 D6 -3.08758 -0.00073 -0.02749 -0.19032 -0.21767 2.97793 D7 -3.00749 -0.00314 -0.06829 -0.21887 -0.28684 2.98885 D8 -1.03133 0.00018 -0.03792 -0.21615 -0.25419 -1.28552 D9 1.13931 -0.00231 -0.07025 -0.21346 -0.28349 0.85582 D10 -2.22804 0.00058 0.06075 0.15081 0.21147 -2.01657 D11 0.97674 -0.00024 0.04303 0.10078 0.14377 1.12051 D12 -0.00123 -0.00244 0.01421 0.11341 0.12766 0.12643 D13 -3.07963 -0.00326 -0.00350 0.06339 0.05995 -3.01968 D14 1.99455 0.00250 0.02163 0.13795 0.15959 2.15414 D15 -1.08384 0.00168 0.00392 0.08793 0.09188 -0.99196 D16 0.05304 -0.00202 -0.02264 -0.13961 -0.16120 -0.10817 D17 -3.13350 -0.00108 -0.00945 -0.09774 -0.10637 3.04331 D18 -2.09498 0.00126 -0.01464 -0.13665 -0.15221 -2.24719 D19 1.00167 0.00219 -0.00145 -0.09478 -0.09738 0.90429 D20 2.20702 -0.00148 -0.04935 -0.12773 -0.17685 2.03017 D21 -0.97952 -0.00055 -0.03615 -0.08585 -0.12201 -1.10153 D22 -3.09652 -0.00004 -0.00911 -0.02143 -0.03055 -3.12707 D23 0.03468 0.00032 -0.00519 -0.01526 -0.02047 0.01421 D24 -0.02040 0.00075 0.00920 0.03039 0.03961 0.01921 D25 3.11080 0.00111 0.01312 0.03655 0.04969 -3.12270 D26 3.11658 0.00024 0.00634 0.01945 0.02595 -3.14065 D27 -0.01363 -0.00120 0.00009 -0.00133 -0.00107 -0.01469 D28 0.02139 -0.00053 -0.00725 -0.02336 -0.03077 -0.00938 D29 -3.10881 -0.00197 -0.01350 -0.04414 -0.05780 3.11658 Item Value Threshold Converged? Maximum Force 0.030361 0.000450 NO RMS Force 0.006692 0.000300 NO Maximum Displacement 1.026235 0.001800 NO RMS Displacement 0.266115 0.001200 NO Predicted change in Energy=-5.541673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623211 1.147894 -0.340717 2 6 0 -0.384748 0.554901 0.687045 3 1 0 1.455568 1.583673 0.203596 4 1 0 0.114694 1.956601 -0.860663 5 1 0 -0.554926 1.323842 1.435169 6 1 0 -1.315417 0.399674 0.144205 7 6 0 1.180823 0.194419 -1.376120 8 6 0 2.438572 -0.168263 -1.500098 9 1 0 0.450449 -0.210378 -2.058179 10 1 0 2.752829 -0.842226 -2.274023 11 1 0 3.208796 0.188059 -0.839808 12 6 0 -0.114733 -0.729612 1.462316 13 6 0 0.865959 -1.600629 1.369099 14 1 0 -0.881563 -0.925998 2.193297 15 1 0 0.892996 -2.463451 2.008334 16 1 0 1.658859 -1.514279 0.668337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556894 0.000000 3 H 1.085817 2.163067 0.000000 4 H 1.087631 2.146999 1.752046 0.000000 5 H 2.138396 1.086241 2.371997 2.473786 0.000000 6 H 2.133838 1.088538 3.013925 2.340727 1.760403 7 C 1.513969 2.614882 2.121559 2.123113 3.491670 8 C 2.524275 3.643858 2.634037 3.213150 4.450079 9 H 2.196457 2.969758 3.056880 2.498515 3.945642 10 H 3.497645 4.534785 3.702224 4.097655 5.421365 11 H 2.802788 3.921659 2.471889 3.563936 4.542149 12 C 2.705645 1.524443 3.066188 3.558736 2.100281 13 C 3.246040 2.583752 3.441775 4.264988 3.252047 14 H 3.603692 2.169949 3.964787 4.316083 2.396503 15 H 4.316554 3.533962 4.466853 5.326702 4.094947 16 H 3.029508 2.908296 3.139206 4.095033 3.680191 6 7 8 9 10 6 H 0.000000 7 C 2.929971 0.000000 8 C 4.137478 1.314854 0.000000 9 H 2.888069 1.078199 2.065396 0.000000 10 H 4.892931 2.086161 1.073286 2.397243 0.000000 11 H 4.634821 2.097700 1.075265 3.041654 1.823833 12 C 2.110531 3.254077 3.950997 3.603182 4.711244 13 C 3.203120 3.295081 3.571705 3.721785 4.172264 14 H 2.478792 4.271944 5.023806 4.512363 5.759581 15 H 4.068114 4.312963 4.468310 4.669981 4.942260 16 H 3.575507 2.707023 2.668675 3.254889 3.210282 11 12 13 14 15 11 H 0.000000 12 C 4.145809 0.000000 13 C 3.683416 1.314959 0.000000 14 H 5.212665 1.077464 2.046525 0.000000 15 H 4.528283 2.078426 1.074158 2.355215 0.000000 16 H 2.752228 2.095647 1.061703 3.020815 1.811923 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 0.561897 -1.140545 -0.301387 2 6 0 -0.955677 -1.111890 0.045117 3 1 0 0.675609 -0.979896 -1.369217 4 1 0 0.923383 -2.142672 -0.082272 5 1 0 -1.450124 -1.764958 -0.668286 6 1 0 -1.049607 -1.558312 1.033450 7 6 0 1.445328 -0.148025 0.424254 8 6 0 2.116269 0.840539 -0.124764 9 1 0 1.504890 -0.291071 1.491260 10 1 0 2.732450 1.493265 0.463634 11 1 0 2.082761 1.043569 -1.180155 12 6 0 -1.773304 0.174495 0.070129 13 6 0 -1.405920 1.430018 -0.063320 14 1 0 -2.820451 -0.018591 0.234838 15 1 0 -2.132461 2.219813 -0.016670 16 1 0 -0.398017 1.731306 -0.206751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1781342 2.5590062 1.8498867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8634776460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.682304121 A.U. after 13 cycles Convg = 0.6307D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016719825 -0.004045273 0.008573611 2 6 -0.003892670 -0.004772338 -0.007551063 3 1 -0.000240347 0.000727747 -0.000197012 4 1 -0.000020271 -0.000484053 0.002228995 5 1 -0.004312876 0.001665772 -0.002664779 6 1 -0.002931199 0.001407723 0.004554212 7 6 -0.011741868 -0.004200558 -0.000187194 8 6 0.002699256 0.002541184 -0.000515329 9 1 0.000614243 0.000083865 -0.000197635 10 1 0.000090719 -0.000334729 0.000111827 11 1 -0.000579598 0.001093046 -0.000267036 12 6 0.002122441 0.002509559 -0.001988362 13 6 -0.000588994 0.000159475 0.001282756 14 1 -0.001082499 0.001624919 0.000120414 15 1 -0.000809302 0.000123038 0.000382016 16 1 0.003953138 0.001900623 -0.003685422 ------------------------------------------------------------------- Cartesian Forces: Max 0.016719825 RMS 0.003968491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014843386 RMS 0.003100842 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.92D-05 DEPred=-5.54D-03 R=-3.46D-03 Trust test=-3.46D-03 RLast= 8.49D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00512 0.00591 0.01685 0.01722 Eigenvalues --- 0.03158 0.03190 0.03191 0.03196 0.03232 Eigenvalues --- 0.03988 0.05295 0.05466 0.09916 0.10829 Eigenvalues --- 0.13217 0.13744 0.15938 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21714 0.21840 Eigenvalues --- 0.22034 0.25655 0.29288 0.30948 0.32431 Eigenvalues --- 0.35043 0.35343 0.35436 0.35597 0.36388 Eigenvalues --- 0.36643 0.36788 0.36802 0.36869 0.36988 Eigenvalues --- 0.62797 0.62879 RFO step: Lambda=-7.42655888D-03 EMin= 2.33601666D-03 Quartic linear search produced a step of -0.47709. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.15841147 RMS(Int)= 0.01311742 Iteration 2 RMS(Cart)= 0.03480913 RMS(Int)= 0.00046828 Iteration 3 RMS(Cart)= 0.00051864 RMS(Int)= 0.00038706 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94210 -0.00318 0.00527 -0.01979 -0.01451 2.92759 R2 2.05190 0.00001 0.00104 -0.00047 0.00057 2.05247 R3 2.05532 -0.00142 -0.00112 -0.00194 -0.00306 2.05227 R4 2.86099 -0.00205 0.00451 -0.01014 -0.00563 2.85535 R5 2.05270 0.00002 -0.00092 0.00099 0.00007 2.05277 R6 2.05704 0.00003 -0.00166 0.00062 -0.00103 2.05601 R7 2.88078 -0.00666 0.00463 -0.02686 -0.02223 2.85855 R8 2.48471 0.00127 0.00058 0.00137 0.00195 2.48667 R9 2.03750 -0.00032 -0.00055 -0.00043 -0.00097 2.03653 R10 2.02822 0.00016 0.00005 0.00026 0.00031 2.02853 R11 2.03196 -0.00022 -0.00082 -0.00035 -0.00117 2.03078 R12 2.48491 0.00060 0.00056 0.00049 0.00105 2.48596 R13 2.03611 0.00056 -0.00145 0.00183 0.00039 2.03650 R14 2.02986 0.00011 -0.00010 0.00002 -0.00007 2.02979 R15 2.00633 0.00554 -0.00148 0.01819 0.01671 2.02304 A1 1.89466 0.00307 0.01031 0.02476 0.03600 1.93066 A2 1.87139 -0.00149 -0.01253 -0.01644 -0.02998 1.84142 A3 2.03761 -0.00472 0.01726 -0.04037 -0.02327 2.01434 A4 1.87511 -0.00086 -0.00747 0.00115 -0.00603 1.86908 A5 1.88941 0.00285 0.01353 0.02290 0.03726 1.92667 A6 1.88971 0.00129 -0.02519 0.01013 -0.01646 1.87326 A7 1.86133 0.00335 0.00191 0.00852 0.01013 1.87146 A8 1.85317 0.00735 -0.00535 0.05524 0.05079 1.90396 A9 2.14359 -0.01484 0.00743 -0.08924 -0.08126 2.06233 A10 1.88647 -0.00462 -0.01231 -0.02317 -0.03598 1.85049 A11 1.84831 0.00529 -0.00420 0.02937 0.02458 1.87289 A12 1.85969 0.00368 0.00943 0.02131 0.03184 1.89153 A13 2.20250 -0.00481 0.00915 -0.02342 -0.01441 2.18808 A14 2.00378 0.00290 -0.00459 0.01287 0.00813 2.01191 A15 2.07690 0.00192 -0.00534 0.01064 0.00516 2.08206 A16 2.11915 0.00071 -0.00132 0.00370 0.00237 2.12152 A17 2.13636 -0.00122 0.00270 -0.00679 -0.00410 2.13226 A18 2.02767 0.00050 -0.00139 0.00308 0.00168 2.02936 A19 2.28390 -0.00546 -0.00096 -0.03937 -0.04025 2.24365 A20 1.95254 0.00085 0.00612 0.00683 0.01302 1.96557 A21 2.04670 0.00461 -0.00552 0.03256 0.02712 2.07383 A22 2.10442 -0.00033 0.00080 0.00150 0.00233 2.10675 A23 2.15303 -0.00115 0.00088 -0.01036 -0.00945 2.14358 A24 2.02564 0.00148 -0.00166 0.00883 0.00720 2.03284 D1 0.84858 0.00008 0.09523 0.07979 0.17513 1.02371 D2 2.85739 -0.00022 0.07965 0.08303 0.16302 3.02042 D3 -1.28446 0.00071 0.09363 0.09802 0.19132 -1.09314 D4 -1.17222 0.00031 0.10545 0.07449 0.18039 -0.99183 D5 0.83660 0.00001 0.08987 0.07773 0.16828 1.00487 D6 2.97793 0.00094 0.10385 0.09273 0.19657 -3.10868 D7 2.98885 0.00298 0.13685 0.10132 0.23783 -3.05650 D8 -1.28552 0.00267 0.12127 0.10456 0.22571 -1.05980 D9 0.85582 0.00360 0.13525 0.11956 0.25401 1.10983 D10 -2.01657 -0.00436 -0.10089 -0.10098 -0.20149 -2.21806 D11 1.12051 -0.00306 -0.06859 -0.07698 -0.14518 0.97532 D12 0.12643 -0.00135 -0.06090 -0.07840 -0.13948 -0.01306 D13 -3.01968 -0.00005 -0.02860 -0.05440 -0.08318 -3.10286 D14 2.15414 -0.00017 -0.07614 -0.05954 -0.13588 2.01826 D15 -0.99196 0.00113 -0.04384 -0.03553 -0.07958 -1.07155 D16 -0.10817 -0.00063 0.07691 -0.00333 0.07354 -0.03462 D17 3.04331 -0.00114 0.05075 -0.00592 0.04503 3.08834 D18 -2.24719 0.00078 0.07262 0.02378 0.09645 -2.15074 D19 0.90429 0.00027 0.04646 0.02119 0.06794 0.97223 D20 2.03017 0.00194 0.08437 0.02697 0.11097 2.14114 D21 -1.10153 0.00142 0.05821 0.02438 0.08246 -1.01908 D22 -3.12707 0.00040 0.01458 0.00967 0.02425 -3.10282 D23 0.01421 -0.00011 0.00977 0.00400 0.01376 0.02797 D24 0.01921 -0.00095 -0.01890 -0.01524 -0.03413 -0.01493 D25 -3.12270 -0.00146 -0.02371 -0.02091 -0.04462 3.11587 D26 -3.14065 -0.00016 -0.01238 -0.00047 -0.01302 3.12951 D27 -0.01469 0.00027 0.00051 -0.00270 -0.00235 -0.01704 D28 -0.00938 0.00036 0.01468 0.00208 0.01693 0.00754 D29 3.11658 0.00079 0.02757 -0.00014 0.02760 -3.13901 Item Value Threshold Converged? Maximum Force 0.014843 0.000450 NO RMS Force 0.003101 0.000300 NO Maximum Displacement 0.486558 0.001800 NO RMS Displacement 0.170641 0.001200 NO Predicted change in Energy=-5.503901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706972 1.076791 -0.244772 2 6 0 -0.435428 0.517473 0.639618 3 1 0 1.557140 1.365837 0.366231 4 1 0 0.311094 1.984474 -0.690659 5 1 0 -0.707130 1.297282 1.345362 6 1 0 -1.315357 0.351870 0.021533 7 6 0 1.152066 0.177468 -1.374459 8 6 0 2.391944 -0.197388 -1.606286 9 1 0 0.373251 -0.127195 -2.054186 10 1 0 2.644792 -0.811363 -2.449730 11 1 0 3.207378 0.099082 -0.972223 12 6 0 -0.170040 -0.739604 1.438069 13 6 0 0.918905 -1.477073 1.468284 14 1 0 -1.004469 -1.019497 2.059969 15 1 0 0.974901 -2.347125 2.095666 16 1 0 1.785350 -1.256804 0.879370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549213 0.000000 3 H 1.086120 2.182840 0.000000 4 H 1.086013 2.116371 1.747100 0.000000 5 H 2.139352 1.086278 2.467856 2.377897 0.000000 6 H 2.164773 1.087993 3.065646 2.412044 1.736740 7 C 1.510987 2.586938 2.146231 2.107152 3.479658 8 C 2.513242 3.680917 2.651678 3.151005 4.533269 9 H 2.198848 2.885505 3.080447 2.514402 3.841000 10 H 3.490288 4.560442 3.721938 4.044402 5.484933 11 H 2.781569 4.005386 2.473745 3.467339 4.704281 12 C 2.626860 1.512678 2.926580 3.490497 2.108546 13 C 3.082482 2.549337 3.115125 4.124655 3.218097 14 H 3.554614 2.168751 3.888497 4.280246 2.442651 15 H 4.156035 3.509277 4.137153 5.192975 4.083367 16 H 2.805754 2.852612 2.682096 3.891568 3.599022 6 7 8 9 10 6 H 0.000000 7 C 2.840315 0.000000 8 C 4.086021 1.315887 0.000000 9 H 2.718366 1.077684 2.068977 0.000000 10 H 4.810721 2.088594 1.073450 2.405086 0.000000 11 H 4.637519 2.095768 1.074645 3.042058 1.824401 12 C 2.123592 3.240262 4.015702 3.586928 4.800355 13 C 3.229559 3.297432 3.641487 3.811523 4.332747 14 H 2.476393 4.228317 5.064871 4.429513 5.804982 15 H 4.102668 4.294964 4.509304 4.744611 5.080130 16 H 3.596957 2.745529 2.769261 3.446127 3.466982 11 12 13 14 15 11 H 0.000000 12 C 4.233185 0.000000 13 C 3.698304 1.315513 0.000000 14 H 5.308961 1.077670 2.063694 0.000000 15 H 4.514401 2.080252 1.074119 2.383647 0.000000 16 H 2.699812 2.098378 1.070545 3.038621 1.823459 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 -0.477712 -1.020552 0.440334 2 6 0 0.978741 -1.092299 -0.082787 3 1 0 -0.498060 -0.670843 1.468413 4 1 0 -0.835403 -2.045959 0.444884 5 1 0 1.522723 -1.767444 0.571631 6 1 0 0.981277 -1.559435 -1.065389 7 6 0 -1.432760 -0.214494 -0.408922 8 6 0 -2.197964 0.764048 0.025218 9 1 0 -1.502950 -0.521146 -1.439669 10 1 0 -2.881650 1.273986 -0.626572 11 1 0 -2.182672 1.091352 1.048693 12 6 0 1.772422 0.192894 -0.163683 13 6 0 1.383289 1.416259 0.123594 14 1 0 2.787535 0.033392 -0.488454 15 1 0 2.061625 2.243813 0.030072 16 1 0 0.391480 1.647140 0.453862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4429105 2.4978920 1.8748023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.7805076324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687612468 A.U. after 13 cycles Convg = 0.5159D-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 0.000475679 0.000572595 0.000687032 2 6 0.003008596 -0.001259925 -0.001520231 3 1 -0.001262498 -0.002447948 0.000404778 4 1 0.001621561 0.002578985 -0.000352235 5 1 -0.001150982 0.000936532 0.000194481 6 1 0.000613643 -0.000374060 -0.000740315 7 6 -0.002869999 -0.000128053 -0.000187309 8 6 0.000582821 0.000875544 -0.001581939 9 1 -0.000275361 -0.001173205 0.001535870 10 1 0.000229225 -0.000039008 0.000176641 11 1 -0.000106951 0.000010217 0.000517880 12 6 -0.001325177 0.000813162 0.000727192 13 6 0.001036366 0.001378857 0.000634987 14 1 0.000203730 -0.001581833 -0.000220966 15 1 0.000242492 0.000225794 -0.000068316 16 1 -0.001023145 -0.000387652 -0.000207552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008596 RMS 0.001125283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003852203 RMS 0.001017752 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 DE= -5.29D-03 DEPred=-5.50D-03 R= 9.61D-01 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.5227D-01 7.2691D-01 Trust test= 9.61D-01 RLast= 2.42D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00506 0.00578 0.01691 0.01724 Eigenvalues --- 0.03180 0.03192 0.03195 0.03250 0.03509 Eigenvalues --- 0.04309 0.05419 0.05522 0.09736 0.10193 Eigenvalues --- 0.13179 0.13616 0.15702 0.15970 0.15996 Eigenvalues --- 0.16000 0.16015 0.16102 0.20631 0.21966 Eigenvalues --- 0.22860 0.25535 0.28791 0.30915 0.32969 Eigenvalues --- 0.35043 0.35336 0.35399 0.35497 0.36392 Eigenvalues --- 0.36623 0.36794 0.36805 0.36886 0.37987 Eigenvalues --- 0.62818 0.62896 RFO step: Lambda=-2.72901523D-03 EMin= 2.32152272D-03 Quartic linear search produced a step of 0.01803. Iteration 1 RMS(Cart)= 0.14060122 RMS(Int)= 0.00770000 Iteration 2 RMS(Cart)= 0.01289664 RMS(Int)= 0.00013768 Iteration 3 RMS(Cart)= 0.00006827 RMS(Int)= 0.00013202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92759 -0.00178 -0.00046 -0.00966 -0.01012 2.91747 R2 2.05247 -0.00141 -0.00003 -0.00293 -0.00295 2.04951 R3 2.05227 0.00171 -0.00001 0.00523 0.00522 2.05749 R4 2.85535 -0.00079 -0.00027 0.00002 -0.00026 2.85510 R5 2.05277 0.00109 0.00004 0.00274 0.00277 2.05554 R6 2.05601 -0.00002 0.00004 -0.00227 -0.00223 2.05378 R7 2.85855 -0.00007 -0.00058 -0.00173 -0.00230 2.85625 R8 2.48667 0.00058 0.00001 0.00130 0.00131 2.48798 R9 2.03653 -0.00044 0.00000 -0.00169 -0.00169 2.03484 R10 2.02853 -0.00006 0.00000 -0.00025 -0.00025 2.02828 R11 2.03078 0.00023 0.00001 -0.00056 -0.00055 2.03023 R12 2.48596 -0.00046 0.00000 -0.00030 -0.00031 2.48565 R13 2.03650 0.00013 0.00006 -0.00162 -0.00156 2.03494 R14 2.02979 -0.00021 0.00000 -0.00107 -0.00107 2.02872 R15 2.02304 -0.00079 0.00036 0.00069 0.00105 2.02409 A1 1.93066 0.00012 0.00026 -0.01140 -0.01139 1.91927 A2 1.84142 0.00222 -0.00007 0.03127 0.03132 1.87274 A3 2.01434 -0.00385 -0.00107 -0.01786 -0.01909 1.99525 A4 1.86908 -0.00056 0.00017 -0.00153 -0.00129 1.86779 A5 1.92667 0.00197 0.00016 -0.00292 -0.00313 1.92354 A6 1.87326 0.00030 0.00066 0.00581 0.00660 1.87985 A7 1.87146 0.00104 0.00011 0.02087 0.02126 1.89272 A8 1.90396 -0.00083 0.00112 -0.01122 -0.01029 1.89367 A9 2.06233 -0.00106 -0.00175 -0.03933 -0.04115 2.02118 A10 1.85049 -0.00013 -0.00018 0.00362 0.00331 1.85380 A11 1.87289 -0.00016 0.00060 0.01639 0.01717 1.89007 A12 1.89153 0.00121 0.00022 0.01418 0.01379 1.90532 A13 2.18808 -0.00053 -0.00061 0.00930 0.00867 2.19676 A14 2.01191 -0.00013 0.00032 -0.00851 -0.00821 2.00369 A15 2.08206 0.00067 0.00029 -0.00022 0.00005 2.08211 A16 2.12152 0.00062 0.00009 0.00120 0.00127 2.12279 A17 2.13226 -0.00069 -0.00018 0.00055 0.00035 2.13261 A18 2.02936 0.00007 0.00008 -0.00163 -0.00157 2.02779 A19 2.24365 -0.00251 -0.00069 -0.03697 -0.03768 2.20597 A20 1.96557 0.00256 0.00000 0.03377 0.03376 1.99933 A21 2.07383 -0.00005 0.00070 0.00305 0.00373 2.07756 A22 2.10675 0.00045 0.00001 0.00920 0.00919 2.11593 A23 2.14358 -0.00047 -0.00020 -0.00742 -0.00765 2.13594 A24 2.03284 0.00002 0.00019 -0.00184 -0.00167 2.03117 D1 1.02371 0.00109 -0.00044 0.19310 0.19254 1.21625 D2 3.02042 0.00107 -0.00007 0.20262 0.20228 -3.06049 D3 -1.09314 0.00118 -0.00009 0.18140 0.18142 -0.91172 D4 -0.99183 0.00047 -0.00073 0.18328 0.18250 -0.80933 D5 1.00487 0.00045 -0.00036 0.19280 0.19224 1.19712 D6 -3.10868 0.00055 -0.00038 0.17158 0.17139 -2.93729 D7 -3.05650 0.00077 -0.00088 0.16469 0.16389 -2.89261 D8 -1.05980 0.00075 -0.00051 0.17421 0.17363 -0.88617 D9 1.10983 0.00086 -0.00053 0.15299 0.15277 1.26260 D10 -2.21806 -0.00016 0.00018 -0.08971 -0.08959 -2.30764 D11 0.97532 -0.00036 -0.00003 -0.10271 -0.10277 0.87256 D12 -0.01306 -0.00141 -0.00021 -0.12236 -0.12254 -0.13560 D13 -3.10286 -0.00161 -0.00042 -0.13535 -0.13572 3.04460 D14 2.01826 -0.00086 0.00043 -0.12243 -0.12200 1.89626 D15 -1.07155 -0.00106 0.00022 -0.13542 -0.13518 -1.20673 D16 -0.03462 0.00090 -0.00158 0.09782 0.09628 0.06165 D17 3.08834 0.00083 -0.00111 0.08822 0.08709 -3.10775 D18 -2.15074 0.00037 -0.00101 0.08386 0.08301 -2.06772 D19 0.97223 0.00030 -0.00053 0.07425 0.07383 1.04606 D20 2.14114 0.00001 -0.00119 0.06445 0.06315 2.20430 D21 -1.01908 -0.00007 -0.00071 0.05485 0.05397 -0.96511 D22 -3.10282 -0.00018 -0.00011 -0.00756 -0.00769 -3.11051 D23 0.02797 0.00016 -0.00012 0.00553 0.00540 0.03337 D24 -0.01493 0.00001 0.00010 0.00571 0.00582 -0.00910 D25 3.11587 0.00035 0.00009 0.01880 0.01891 3.13477 D26 3.12951 -0.00017 0.00023 -0.00960 -0.00933 3.12018 D27 -0.01704 -0.00066 -0.00006 -0.02307 -0.02309 -0.04013 D28 0.00754 -0.00011 -0.00025 0.00028 -0.00002 0.00753 D29 -3.13901 -0.00060 -0.00054 -0.01319 -0.01378 3.13040 Item Value Threshold Converged? Maximum Force 0.003852 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.408043 0.001800 NO RMS Displacement 0.141014 0.001200 NO Predicted change in Energy=-1.884194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751570 1.030507 -0.189303 2 6 0 -0.458028 0.491226 0.604140 3 1 0 1.603905 1.149910 0.470644 4 1 0 0.486010 2.023053 -0.549531 5 1 0 -0.807195 1.274196 1.273640 6 1 0 -1.270835 0.302575 -0.092224 7 6 0 1.132712 0.193381 -1.387895 8 6 0 2.349199 -0.206205 -1.694287 9 1 0 0.316390 -0.050962 -2.046222 10 1 0 2.547331 -0.777506 -2.581061 11 1 0 3.197961 0.016755 -1.074510 12 6 0 -0.205931 -0.754665 1.421891 13 6 0 0.946175 -1.372206 1.568324 14 1 0 -1.070802 -1.131922 1.940803 15 1 0 1.035392 -2.244638 2.187534 16 1 0 1.837516 -1.049272 1.069845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543859 0.000000 3 H 1.084557 2.168698 0.000000 4 H 1.088776 2.137442 1.747233 0.000000 5 H 2.151588 1.087745 2.544338 2.357354 0.000000 6 H 2.151611 1.086815 3.049414 2.501135 1.739136 7 C 1.510852 2.566586 2.142694 2.113948 3.466290 8 C 2.519296 3.694550 2.661097 3.122744 4.578537 9 H 2.192512 2.813914 3.071548 2.563278 3.746995 10 H 3.494879 4.559317 3.730669 4.027318 5.506455 11 H 2.792152 4.050832 2.492499 3.414016 4.810014 12 C 2.588357 1.511461 2.794241 3.475774 2.121267 13 C 2.983313 2.524642 2.828176 4.028008 3.188195 14 H 3.540408 2.190153 3.810798 4.310370 2.510776 15 H 4.056659 3.496054 3.846280 5.099660 4.075846 16 H 2.662746 2.803486 2.291292 3.726677 3.526263 6 7 8 9 10 6 H 0.000000 7 C 2.732713 0.000000 8 C 3.991254 1.316581 0.000000 9 H 2.542121 1.076792 2.068882 0.000000 10 H 4.683938 2.089837 1.073317 2.406454 0.000000 11 H 4.584398 2.096344 1.074352 3.041753 1.823148 12 C 2.131741 3.253560 4.066948 3.577126 4.858457 13 C 3.236887 3.350386 3.738003 3.899649 4.487178 14 H 2.496195 4.206202 5.076145 4.357654 5.802048 15 H 4.123623 4.328637 4.577099 4.822227 5.213246 16 H 3.583257 2.842784 2.934793 3.608368 3.729183 11 12 13 14 15 11 H 0.000000 12 C 4.291105 0.000000 13 C 3.739562 1.315351 0.000000 14 H 5.351066 1.076845 2.065109 0.000000 15 H 4.520125 2.084973 1.073554 2.394800 0.000000 16 H 2.754175 2.094375 1.071101 3.037057 1.822507 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 -0.441156 -0.917068 0.531449 2 6 0 0.959588 -1.093265 -0.093350 3 1 0 -0.363670 -0.374201 1.467159 4 1 0 -0.816702 -1.910843 0.769795 5 1 0 1.524328 -1.792317 0.519499 6 1 0 0.846516 -1.564994 -1.065899 7 6 0 -1.448195 -0.250844 -0.376676 8 6 0 -2.245972 0.742998 -0.046196 9 1 0 -1.515902 -0.674829 -1.364164 10 1 0 -2.957947 1.147767 -0.739928 11 1 0 -2.222328 1.196382 0.927516 12 6 0 1.775414 0.169881 -0.246339 13 6 0 1.432770 1.373927 0.157413 14 1 0 2.735125 0.028832 -0.713946 15 1 0 2.087869 2.213686 0.022627 16 1 0 0.488014 1.576744 0.619536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6400689 2.4257608 1.8806400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 221.1008925085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.688850072 A.U. after 12 cycles Convg = 0.8069D-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 0.003367370 0.003612655 0.000637234 2 6 0.000550342 -0.000123814 -0.002855407 3 1 -0.000320448 0.000607310 -0.000236213 4 1 0.000272257 -0.000404595 0.000490773 5 1 0.000118990 -0.000485579 0.000101109 6 1 -0.001108513 -0.000753437 0.000355587 7 6 -0.002116070 -0.001241321 -0.000320361 8 6 -0.000769667 0.000380423 0.000443870 9 1 -0.000297575 -0.000738548 -0.000033833 10 1 0.000011170 0.000156954 -0.000016559 11 1 0.000147013 0.000398869 0.000453182 12 6 0.000302426 0.000323131 0.000788390 13 6 0.000271468 -0.000804595 0.000095758 14 1 -0.000270452 -0.000038914 -0.000429190 15 1 0.000020411 0.000080702 0.000058799 16 1 -0.000178720 -0.000969242 0.000466860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612655 RMS 0.000995459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004400475 RMS 0.001161652 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-03 DEPred=-1.88D-03 R= 6.57D-01 SS= 1.41D+00 RLast= 6.49D-01 DXNew= 4.2426D-01 1.9460D+00 Trust test= 6.57D-01 RLast= 6.49D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00525 0.00644 0.01690 0.01734 Eigenvalues --- 0.03168 0.03195 0.03196 0.03238 0.03725 Eigenvalues --- 0.04418 0.05355 0.05584 0.09593 0.09916 Eigenvalues --- 0.12958 0.13408 0.15723 0.15806 0.16000 Eigenvalues --- 0.16000 0.16041 0.16101 0.21395 0.21698 Eigenvalues --- 0.23297 0.25774 0.28662 0.30860 0.33173 Eigenvalues --- 0.34992 0.35336 0.35401 0.35501 0.36411 Eigenvalues --- 0.36621 0.36792 0.36804 0.36886 0.38031 Eigenvalues --- 0.62894 0.62945 RFO step: Lambda=-5.13847496D-04 EMin= 3.80509886D-03 Quartic linear search produced a step of -0.12372. Iteration 1 RMS(Cart)= 0.04972675 RMS(Int)= 0.00141498 Iteration 2 RMS(Cart)= 0.00180170 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91747 0.00047 0.00125 -0.00055 0.00070 2.91817 R2 2.04951 -0.00033 0.00037 -0.00232 -0.00196 2.04756 R3 2.05749 -0.00060 -0.00065 -0.00012 -0.00077 2.05672 R4 2.85510 -0.00060 0.00003 -0.00259 -0.00256 2.85254 R5 2.05554 -0.00033 -0.00034 0.00027 -0.00007 2.05547 R6 2.05378 0.00073 0.00028 0.00171 0.00199 2.05577 R7 2.85625 0.00172 0.00028 0.00421 0.00450 2.86074 R8 2.48798 -0.00105 -0.00016 -0.00091 -0.00107 2.48691 R9 2.03484 0.00041 0.00021 0.00040 0.00061 2.03545 R10 2.02828 -0.00007 0.00003 -0.00018 -0.00015 2.02813 R11 2.03023 0.00046 0.00007 0.00127 0.00134 2.03157 R12 2.48565 0.00096 0.00004 0.00115 0.00119 2.48684 R13 2.03494 0.00002 0.00019 0.00025 0.00044 2.03538 R14 2.02872 -0.00003 0.00013 -0.00023 -0.00010 2.02862 R15 2.02409 -0.00066 -0.00013 -0.00205 -0.00218 2.02191 A1 1.91927 0.00174 0.00141 0.00496 0.00641 1.92568 A2 1.87274 0.00072 -0.00388 0.00681 0.00291 1.87565 A3 1.99525 -0.00440 0.00236 -0.02485 -0.02246 1.97279 A4 1.86779 -0.00082 0.00016 0.00044 0.00054 1.86833 A5 1.92354 0.00143 0.00039 0.00729 0.00772 1.93127 A6 1.87985 0.00149 -0.00082 0.00684 0.00597 1.88582 A7 1.89272 -0.00109 -0.00263 0.00072 -0.00192 1.89079 A8 1.89367 0.00003 0.00127 0.00303 0.00435 1.89802 A9 2.02118 0.00376 0.00509 0.01067 0.01577 2.03695 A10 1.85380 0.00037 -0.00041 -0.00231 -0.00275 1.85105 A11 1.89007 -0.00122 -0.00212 -0.00458 -0.00676 1.88330 A12 1.90532 -0.00208 -0.00171 -0.00852 -0.01022 1.89510 A13 2.19676 -0.00223 -0.00107 -0.01072 -0.01180 2.18495 A14 2.00369 0.00132 0.00102 0.00604 0.00705 2.01074 A15 2.08211 0.00091 -0.00001 0.00503 0.00502 2.08713 A16 2.12279 0.00027 -0.00016 0.00327 0.00311 2.12590 A17 2.13261 -0.00054 -0.00004 -0.00503 -0.00507 2.12754 A18 2.02779 0.00027 0.00019 0.00176 0.00196 2.02974 A19 2.20597 0.00375 0.00466 0.00985 0.01447 2.22044 A20 1.99933 -0.00216 -0.00418 -0.00363 -0.00785 1.99148 A21 2.07756 -0.00157 -0.00046 -0.00583 -0.00634 2.07122 A22 2.11593 -0.00056 -0.00114 -0.00214 -0.00328 2.11265 A23 2.13594 0.00112 0.00095 0.00431 0.00525 2.14119 A24 2.03117 -0.00056 0.00021 -0.00229 -0.00208 2.02909 D1 1.21625 0.00010 -0.02382 0.00632 -0.01747 1.19878 D2 -3.06049 -0.00003 -0.02503 0.00556 -0.01945 -3.07994 D3 -0.91172 -0.00006 -0.02245 0.00436 -0.01808 -0.92980 D4 -0.80933 -0.00024 -0.02258 -0.00060 -0.02316 -0.83248 D5 1.19712 -0.00037 -0.02378 -0.00135 -0.02513 1.17199 D6 -2.93729 -0.00040 -0.02120 -0.00256 -0.02376 -2.96106 D7 -2.89261 0.00007 -0.02028 0.00128 -0.01901 -2.91162 D8 -0.88617 -0.00005 -0.02148 0.00053 -0.02098 -0.90715 D9 1.26260 -0.00009 -0.01890 -0.00068 -0.01962 1.24299 D10 -2.30764 -0.00056 0.01108 -0.06590 -0.05481 -2.36245 D11 0.87256 -0.00065 0.01271 -0.07699 -0.06427 0.80829 D12 -0.13560 -0.00043 0.01516 -0.07225 -0.05712 -0.19272 D13 3.04460 -0.00052 0.01679 -0.08334 -0.06657 2.97803 D14 1.89626 0.00021 0.01509 -0.06390 -0.04878 1.84748 D15 -1.20673 0.00012 0.01672 -0.07498 -0.05824 -1.26496 D16 0.06165 -0.00053 -0.01191 -0.02675 -0.03866 0.02300 D17 -3.10775 -0.00023 -0.01077 -0.00996 -0.02072 -3.12847 D18 -2.06772 -0.00076 -0.01027 -0.03151 -0.04177 -2.10949 D19 1.04606 -0.00046 -0.00913 -0.01472 -0.02383 1.02223 D20 2.20430 0.00057 -0.00781 -0.02180 -0.02965 2.17464 D21 -0.96511 0.00087 -0.00668 -0.00501 -0.01172 -0.97683 D22 -3.11051 0.00007 0.00095 -0.00479 -0.00383 -3.11434 D23 0.03337 -0.00016 -0.00067 -0.00780 -0.00847 0.02490 D24 -0.00910 0.00017 -0.00072 0.00675 0.00603 -0.00308 D25 3.13477 -0.00006 -0.00234 0.00373 0.00139 3.13617 D26 3.12018 0.00007 0.00115 0.00506 0.00621 3.12639 D27 -0.04013 -0.00006 0.00286 -0.00288 -0.00002 -0.04016 D28 0.00753 -0.00024 0.00000 -0.01246 -0.01245 -0.00492 D29 3.13040 -0.00037 0.00170 -0.02039 -0.01868 3.11171 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.210529 0.001800 NO RMS Displacement 0.049753 0.001200 NO Predicted change in Energy=-2.921995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761100 1.045500 -0.195252 2 6 0 -0.442850 0.499825 0.603117 3 1 0 1.613052 1.188255 0.458825 4 1 0 0.483102 2.026535 -0.575825 5 1 0 -0.792013 1.282272 1.273166 6 1 0 -1.261518 0.307066 -0.086871 7 6 0 1.132828 0.175632 -1.371572 8 6 0 2.358567 -0.174450 -1.698530 9 1 0 0.306991 -0.144367 -1.984573 10 1 0 2.563280 -0.776576 -2.563043 11 1 0 3.210206 0.128162 -1.116390 12 6 0 -0.203547 -0.746777 1.427998 13 6 0 0.926239 -1.408266 1.561470 14 1 0 -1.073569 -1.097877 1.957043 15 1 0 0.987701 -2.278474 2.187062 16 1 0 1.821798 -1.132233 1.045164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544231 0.000000 3 H 1.083521 2.172899 0.000000 4 H 1.088370 2.139657 1.746426 0.000000 5 H 2.150459 1.087706 2.540931 2.366139 0.000000 6 H 2.155926 1.087868 3.055721 2.497869 1.738148 7 C 1.509497 2.547010 2.146247 2.116885 3.453159 8 C 2.509985 3.687840 2.658372 3.101963 4.569374 9 H 2.196285 2.770087 3.074390 2.593917 3.722361 10 H 3.489161 4.548690 3.727624 4.016666 5.496667 11 H 2.772746 4.054584 2.481129 3.366471 4.802052 12 C 2.603409 1.513840 2.825541 3.489707 2.118326 13 C 3.022302 2.536466 2.903354 4.069676 3.205387 14 H 3.548584 2.187139 3.832622 4.312841 2.492402 15 H 4.095799 3.503471 3.923784 5.140163 4.084299 16 H 2.721439 2.826243 2.402506 3.794408 3.565646 6 7 8 9 10 6 H 0.000000 7 C 2.720409 0.000000 8 C 3.991782 1.316015 0.000000 9 H 2.503055 1.077115 2.071640 0.000000 10 H 4.683459 2.091051 1.073240 2.413536 0.000000 11 H 4.592192 2.093531 1.075058 3.042478 1.824793 12 C 2.127138 3.236406 4.082544 3.502740 4.856400 13 C 3.231977 3.339783 3.768484 3.815145 4.482248 14 H 2.487323 4.191621 5.098578 4.283861 5.810428 15 H 4.112758 4.325225 4.626448 4.735010 5.225098 16 H 3.586074 2.832985 2.955221 3.528431 3.700736 11 12 13 14 15 11 H 0.000000 12 C 4.346623 0.000000 13 C 3.840319 1.315979 0.000000 14 H 5.412937 1.077079 2.062050 0.000000 15 H 4.652335 2.083590 1.073501 2.386536 0.000000 16 H 2.861571 2.096941 1.069950 3.035763 1.820307 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 -0.464731 -0.931889 0.517993 2 6 0 0.942922 -1.096084 -0.095362 3 1 0 -0.401905 -0.428181 1.475255 4 1 0 -0.856910 -1.929316 0.707423 5 1 0 1.497845 -1.810907 0.508121 6 1 0 0.844616 -1.546427 -1.080747 7 6 0 -1.428228 -0.216626 -0.397787 8 6 0 -2.255103 0.739316 -0.031249 9 1 0 -1.430446 -0.559033 -1.419025 10 1 0 -2.936057 1.194818 -0.724548 11 1 0 -2.287747 1.105836 0.978874 12 6 0 1.781468 0.158148 -0.219673 13 6 0 1.454452 1.375164 0.159448 14 1 0 2.749426 -0.002137 -0.664042 15 1 0 2.135696 2.195493 0.035464 16 1 0 0.500800 1.611683 0.583002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6403951 2.4157829 1.8739291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9317664339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689109512 A.U. after 11 cycles Convg = 0.5554D-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 -0.000624665 0.000064119 0.000135540 2 6 -0.000585943 0.000938920 0.000362123 3 1 0.000313424 -0.000355230 0.000181454 4 1 -0.000230847 -0.000353008 0.000463048 5 1 -0.000198570 -0.000343246 0.000209171 6 1 -0.000134629 0.000013638 0.000040700 7 6 0.000503437 -0.000665149 -0.000540488 8 6 0.000337098 0.000124959 -0.000354821 9 1 0.000088707 -0.000098826 0.000206927 10 1 0.000035036 0.000024674 -0.000004506 11 1 -0.000017856 -0.000085558 0.000012305 12 6 0.000764049 -0.000266649 -0.000604735 13 6 -0.000592842 -0.000002188 -0.000305251 14 1 -0.000215915 0.000626720 0.000147035 15 1 -0.000041438 -0.000066944 0.000102330 16 1 0.000600954 0.000443769 -0.000050830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938920 RMS 0.000366747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001537947 RMS 0.000391183 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 Update second derivatives using D2CorX and points 5 6 DE= -2.59D-04 DEPred=-2.92D-04 R= 8.88D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 7.1352D-01 5.3816D-01 Trust test= 8.88D-01 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00481 0.00657 0.01689 0.01783 Eigenvalues --- 0.03185 0.03193 0.03210 0.03272 0.03651 Eigenvalues --- 0.04499 0.05393 0.05586 0.09349 0.09884 Eigenvalues --- 0.12823 0.13506 0.15672 0.15839 0.15991 Eigenvalues --- 0.16002 0.16016 0.16087 0.21205 0.21892 Eigenvalues --- 0.24312 0.27365 0.28796 0.31977 0.34267 Eigenvalues --- 0.35105 0.35316 0.35374 0.35501 0.36529 Eigenvalues --- 0.36622 0.36798 0.36805 0.36900 0.39386 Eigenvalues --- 0.62895 0.63258 RFO step: Lambda=-6.51882848D-05 EMin= 3.53572763D-03 Quartic linear search produced a step of -0.07286. Iteration 1 RMS(Cart)= 0.01665206 RMS(Int)= 0.00016772 Iteration 2 RMS(Cart)= 0.00024018 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91817 -0.00021 -0.00005 -0.00051 -0.00056 2.91761 R2 2.04756 0.00031 0.00014 0.00045 0.00060 2.04816 R3 2.05672 -0.00042 0.00006 -0.00119 -0.00113 2.05559 R4 2.85254 0.00117 0.00019 0.00317 0.00336 2.85590 R5 2.05547 -0.00005 0.00001 -0.00017 -0.00016 2.05530 R6 2.05577 0.00007 -0.00014 0.00051 0.00037 2.05614 R7 2.86074 -0.00091 -0.00033 -0.00152 -0.00185 2.85889 R8 2.48691 0.00040 0.00008 0.00036 0.00044 2.48734 R9 2.03545 -0.00016 -0.00004 -0.00028 -0.00032 2.03513 R10 2.02813 0.00000 0.00001 -0.00005 -0.00004 2.02809 R11 2.03157 -0.00003 -0.00010 0.00016 0.00006 2.03163 R12 2.48684 -0.00024 -0.00009 -0.00011 -0.00019 2.48665 R13 2.03538 0.00004 -0.00003 0.00010 0.00007 2.03545 R14 2.02862 0.00011 0.00001 0.00024 0.00024 2.02887 R15 2.02191 0.00064 0.00016 0.00108 0.00124 2.02315 A1 1.92568 -0.00017 -0.00047 0.00002 -0.00045 1.92523 A2 1.87565 -0.00074 -0.00021 -0.00306 -0.00328 1.87237 A3 1.97279 0.00103 0.00164 0.00012 0.00175 1.97454 A4 1.86833 0.00029 -0.00004 0.00121 0.00118 1.86950 A5 1.93127 -0.00060 -0.00056 -0.00219 -0.00275 1.92851 A6 1.88582 0.00015 -0.00043 0.00406 0.00363 1.88945 A7 1.89079 0.00079 0.00014 0.00448 0.00461 1.89540 A8 1.89802 0.00047 -0.00032 0.00243 0.00210 1.90013 A9 2.03695 -0.00154 -0.00115 -0.00374 -0.00489 2.03206 A10 1.85105 -0.00026 0.00020 -0.00003 0.00017 1.85122 A11 1.88330 0.00017 0.00049 -0.00208 -0.00158 1.88173 A12 1.89510 0.00046 0.00074 -0.00079 -0.00003 1.89507 A13 2.18495 0.00018 0.00086 -0.00092 -0.00006 2.18490 A14 2.01074 -0.00011 -0.00051 0.00045 -0.00006 2.01068 A15 2.08713 -0.00007 -0.00037 0.00044 0.00008 2.08720 A16 2.12590 0.00003 -0.00023 0.00066 0.00043 2.12633 A17 2.12754 0.00001 0.00037 -0.00071 -0.00034 2.12720 A18 2.02974 -0.00004 -0.00014 0.00006 -0.00009 2.02966 A19 2.22044 -0.00030 -0.00105 0.00117 0.00011 2.22055 A20 1.99148 -0.00039 0.00057 -0.00343 -0.00286 1.98862 A21 2.07122 0.00069 0.00046 0.00221 0.00266 2.07389 A22 2.11265 -0.00003 0.00024 -0.00055 -0.00032 2.11233 A23 2.14119 -0.00005 -0.00038 0.00083 0.00043 2.14162 A24 2.02909 0.00009 0.00015 -0.00010 0.00004 2.02914 D1 1.19878 -0.00023 0.00127 -0.01391 -0.01265 1.18613 D2 -3.07994 0.00012 0.00142 -0.01031 -0.00889 -3.08883 D3 -0.92980 0.00000 0.00132 -0.01211 -0.01079 -0.94059 D4 -0.83248 -0.00006 0.00169 -0.01363 -0.01195 -0.84443 D5 1.17199 0.00029 0.00183 -0.01002 -0.00819 1.16380 D6 -2.96106 0.00016 0.00173 -0.01182 -0.01009 -2.97115 D7 -2.91162 -0.00038 0.00138 -0.01670 -0.01532 -2.92694 D8 -0.90715 -0.00003 0.00153 -0.01310 -0.01156 -0.91871 D9 1.24299 -0.00016 0.00143 -0.01490 -0.01346 1.22952 D10 -2.36245 -0.00024 0.00399 -0.03500 -0.03100 -2.39346 D11 0.80829 -0.00019 0.00468 -0.03389 -0.02920 0.77908 D12 -0.19272 -0.00016 0.00416 -0.03658 -0.03242 -0.22513 D13 2.97803 -0.00011 0.00485 -0.03547 -0.03062 2.94741 D14 1.84748 -0.00006 0.00355 -0.03395 -0.03040 1.81707 D15 -1.26496 -0.00001 0.00424 -0.03285 -0.02861 -1.29357 D16 0.02300 0.00015 0.00282 0.00200 0.00481 0.02781 D17 -3.12847 -0.00002 0.00151 -0.00455 -0.00303 -3.13150 D18 -2.10949 0.00005 0.00304 0.00036 0.00339 -2.10610 D19 1.02223 -0.00012 0.00174 -0.00619 -0.00445 1.01778 D20 2.17464 0.00003 0.00216 0.00186 0.00402 2.17867 D21 -0.97683 -0.00014 0.00085 -0.00468 -0.00382 -0.98064 D22 -3.11434 0.00005 0.00028 0.00164 0.00192 -3.11242 D23 0.02490 0.00009 0.00062 0.00219 0.00281 0.02771 D24 -0.00308 0.00000 -0.00044 0.00049 0.00005 -0.00303 D25 3.13617 0.00004 -0.00010 0.00104 0.00093 3.13710 D26 3.12639 -0.00012 -0.00045 -0.00486 -0.00531 3.12108 D27 -0.04016 0.00023 0.00000 0.00402 0.00402 -0.03614 D28 -0.00492 0.00007 0.00091 0.00198 0.00290 -0.00203 D29 3.11171 0.00041 0.00136 0.01086 0.01223 3.12394 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.074551 0.001800 NO RMS Displacement 0.016630 0.001200 NO Predicted change in Energy=-3.484759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762466 1.041146 -0.193375 2 6 0 -0.444655 0.505243 0.606245 3 1 0 1.614104 1.183880 0.461639 4 1 0 0.486379 2.020654 -0.577544 5 1 0 -0.786900 1.285481 1.282270 6 1 0 -1.267635 0.319873 -0.080938 7 6 0 1.136811 0.161727 -1.364033 8 6 0 2.365419 -0.165854 -1.704204 9 1 0 0.309723 -0.183818 -1.960968 10 1 0 2.571545 -0.774284 -2.563929 11 1 0 3.218076 0.162058 -1.137398 12 6 0 -0.208784 -0.745302 1.424324 13 6 0 0.918742 -1.411312 1.553350 14 1 0 -1.079070 -1.089294 1.957658 15 1 0 0.978752 -2.281965 2.178684 16 1 0 1.816394 -1.134008 1.040008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543932 0.000000 3 H 1.083837 2.172544 0.000000 4 H 1.087771 2.136505 1.746956 0.000000 5 H 2.153547 1.087618 2.539405 2.370786 0.000000 6 H 2.157357 1.088062 3.057011 2.493159 1.738344 7 C 1.511275 2.549713 2.146086 2.120669 3.459250 8 C 2.511754 3.699332 2.660288 3.095315 4.578484 9 H 2.197703 2.763055 3.072626 2.608595 3.725589 10 H 3.491142 4.559019 3.728962 4.013143 5.505908 11 H 2.773805 4.071077 2.484706 3.351117 4.812141 12 C 2.598399 1.512862 2.823372 3.484429 2.116242 13 C 3.014966 2.535555 2.900066 4.062763 3.202404 14 H 3.543582 2.184341 3.828653 4.306932 2.486176 15 H 4.088583 3.502453 3.919694 5.133396 4.080166 16 H 2.713539 2.826241 2.397507 3.786465 3.562269 6 7 8 9 10 6 H 0.000000 7 C 2.729964 0.000000 8 C 4.008741 1.316246 0.000000 9 H 2.505250 1.076943 2.071747 0.000000 10 H 4.701247 2.091489 1.073220 2.414135 0.000000 11 H 4.611141 2.093568 1.075090 3.042435 1.824754 12 C 2.126400 3.226184 4.092672 3.470493 4.861813 13 C 3.232359 3.321616 3.775671 3.772013 4.482136 14 H 2.485394 4.184354 5.111406 4.254911 5.819877 15 H 4.113600 4.306676 4.634391 4.688981 5.225176 16 H 3.589085 2.814282 2.961325 3.489811 3.699732 11 12 13 14 15 11 H 0.000000 12 C 4.373682 0.000000 13 C 3.873313 1.315877 0.000000 14 H 5.441573 1.077113 2.063592 0.000000 15 H 4.688733 2.083418 1.073629 2.388712 0.000000 16 H 2.895790 2.097651 1.070606 3.037728 1.820997 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 -0.458371 -0.933186 0.511981 2 6 0 0.952586 -1.094685 -0.093696 3 1 0 -0.400607 -0.434068 1.472318 4 1 0 -0.848389 -1.932291 0.693424 5 1 0 1.512018 -1.802282 0.513969 6 1 0 0.862936 -1.548458 -1.078547 7 6 0 -1.418276 -0.209286 -0.403717 8 6 0 -2.269664 0.721287 -0.027319 9 1 0 -1.395754 -0.524370 -1.433290 10 1 0 -2.946854 1.182652 -0.720397 11 1 0 -2.326390 1.060496 0.991277 12 6 0 1.780638 0.165413 -0.217126 13 6 0 1.443361 1.379858 0.160893 14 1 0 2.752953 0.008490 -0.653189 15 1 0 2.120405 2.204556 0.041879 16 1 0 0.488038 1.608872 0.586460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6613753 2.4121305 1.8739129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9658431178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689149080 A.U. after 10 cycles Convg = 0.6191D-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 -0.000542695 -0.000095944 0.000188157 2 6 -0.000047641 0.000065061 0.000052453 3 1 0.000045880 -0.000139391 0.000130877 4 1 0.000169579 -0.000052168 -0.000163391 5 1 0.000079159 0.000063213 -0.000093046 6 1 0.000088691 0.000127860 -0.000054281 7 6 0.000019801 -0.000009212 -0.000332463 8 6 0.000108908 0.000253418 0.000049898 9 1 0.000038978 -0.000107700 0.000087529 10 1 -0.000040778 0.000024053 -0.000009052 11 1 0.000002935 -0.000075082 -0.000007548 12 6 0.000243193 -0.000139688 0.000172266 13 6 -0.000059323 0.000182538 0.000209308 14 1 -0.000057097 -0.000045193 -0.000007726 15 1 -0.000056761 -0.000084650 -0.000070233 16 1 0.000007171 0.000032885 -0.000152748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542695 RMS 0.000140224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000573428 RMS 0.000118775 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.96D-05 DEPred=-3.48D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 8.48D-02 DXNew= 9.0508D-01 2.5445D-01 Trust test= 1.14D+00 RLast= 8.48D-02 DXMaxT set to 5.38D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00455 0.00662 0.01694 0.01817 Eigenvalues --- 0.03162 0.03199 0.03212 0.03504 0.03688 Eigenvalues --- 0.04499 0.05395 0.05605 0.09507 0.10397 Eigenvalues --- 0.13388 0.13632 0.15644 0.15757 0.16001 Eigenvalues --- 0.16007 0.16074 0.16234 0.20880 0.22272 Eigenvalues --- 0.24978 0.27178 0.28684 0.31441 0.34490 Eigenvalues --- 0.35072 0.35339 0.35430 0.35530 0.36474 Eigenvalues --- 0.36637 0.36793 0.36806 0.36898 0.39535 Eigenvalues --- 0.62944 0.63155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.66990590D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17757 -0.17757 Iteration 1 RMS(Cart)= 0.01366842 RMS(Int)= 0.00011105 Iteration 2 RMS(Cart)= 0.00015606 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91761 -0.00020 -0.00010 -0.00108 -0.00118 2.91643 R2 2.04816 0.00010 0.00011 0.00024 0.00035 2.04850 R3 2.05559 -0.00003 -0.00020 -0.00015 -0.00035 2.05524 R4 2.85590 0.00015 0.00060 0.00054 0.00114 2.85703 R5 2.05530 -0.00004 -0.00003 -0.00013 -0.00016 2.05514 R6 2.05614 -0.00005 0.00007 -0.00008 -0.00001 2.05613 R7 2.85889 0.00014 -0.00033 0.00062 0.00029 2.85918 R8 2.48734 0.00001 0.00008 -0.00005 0.00003 2.48737 R9 2.03513 -0.00004 -0.00006 -0.00012 -0.00017 2.03495 R10 2.02809 -0.00001 -0.00001 -0.00006 -0.00007 2.02802 R11 2.03163 -0.00002 0.00001 -0.00001 0.00000 2.03163 R12 2.48665 -0.00016 -0.00003 -0.00023 -0.00026 2.48638 R13 2.03545 0.00006 0.00001 0.00017 0.00018 2.03563 R14 2.02887 0.00002 0.00004 0.00006 0.00011 2.02897 R15 2.02315 0.00009 0.00022 0.00033 0.00055 2.02370 A1 1.92523 -0.00024 -0.00008 -0.00102 -0.00110 1.92413 A2 1.87237 0.00002 -0.00058 0.00166 0.00108 1.87346 A3 1.97454 0.00057 0.00031 0.00136 0.00167 1.97622 A4 1.86950 0.00011 0.00021 0.00028 0.00049 1.86999 A5 1.92851 -0.00015 -0.00049 -0.00074 -0.00123 1.92728 A6 1.88945 -0.00032 0.00064 -0.00153 -0.00089 1.88856 A7 1.89540 -0.00008 0.00082 -0.00095 -0.00013 1.89527 A8 1.90013 -0.00007 0.00037 -0.00032 0.00005 1.90018 A9 2.03206 -0.00010 -0.00087 -0.00086 -0.00173 2.03033 A10 1.85122 0.00001 0.00003 0.00001 0.00004 1.85127 A11 1.88173 0.00010 -0.00028 0.00075 0.00047 1.88220 A12 1.89507 0.00015 -0.00001 0.00144 0.00143 1.89650 A13 2.18490 -0.00017 -0.00001 -0.00144 -0.00145 2.18345 A14 2.01068 0.00011 -0.00001 0.00088 0.00087 2.01155 A15 2.08720 0.00006 0.00001 0.00054 0.00055 2.08775 A16 2.12633 -0.00008 0.00008 -0.00048 -0.00040 2.12593 A17 2.12720 0.00009 -0.00006 0.00042 0.00036 2.12756 A18 2.02966 0.00000 -0.00002 0.00006 0.00005 2.02970 A19 2.22055 -0.00015 0.00002 -0.00069 -0.00067 2.21988 A20 1.98862 0.00007 -0.00051 0.00037 -0.00014 1.98848 A21 2.07389 0.00007 0.00047 0.00037 0.00084 2.07473 A22 2.11233 0.00002 -0.00006 0.00009 0.00003 2.11235 A23 2.14162 -0.00010 0.00008 -0.00050 -0.00043 2.14119 A24 2.02914 0.00008 0.00001 0.00032 0.00032 2.02946 D1 1.18613 0.00002 -0.00225 -0.00272 -0.00497 1.18116 D2 -3.08883 -0.00005 -0.00158 -0.00339 -0.00496 -3.09379 D3 -0.94059 0.00002 -0.00192 -0.00236 -0.00428 -0.94487 D4 -0.84443 0.00001 -0.00212 -0.00346 -0.00558 -0.85001 D5 1.16380 -0.00006 -0.00145 -0.00412 -0.00558 1.15822 D6 -2.97115 0.00001 -0.00179 -0.00310 -0.00489 -2.97604 D7 -2.92694 0.00006 -0.00272 -0.00348 -0.00620 -2.93314 D8 -0.91871 -0.00002 -0.00205 -0.00414 -0.00619 -0.92491 D9 1.22952 0.00005 -0.00239 -0.00312 -0.00551 1.22402 D10 -2.39346 -0.00003 -0.00551 -0.01984 -0.02535 -2.41880 D11 0.77908 -0.00001 -0.00519 -0.01936 -0.02455 0.75454 D12 -0.22513 -0.00004 -0.00576 -0.02074 -0.02650 -0.25163 D13 2.94741 -0.00002 -0.00544 -0.02027 -0.02570 2.92171 D14 1.81707 -0.00018 -0.00540 -0.02173 -0.02712 1.78995 D15 -1.29357 -0.00017 -0.00508 -0.02125 -0.02633 -1.31990 D16 0.02781 -0.00004 0.00085 -0.00269 -0.00184 0.02597 D17 -3.13150 0.00001 -0.00054 0.00099 0.00045 -3.13106 D18 -2.10610 0.00005 0.00060 -0.00145 -0.00085 -2.10695 D19 1.01778 0.00009 -0.00079 0.00223 0.00144 1.01922 D20 2.17867 -0.00008 0.00071 -0.00258 -0.00187 2.17680 D21 -0.98064 -0.00004 -0.00068 0.00110 0.00042 -0.98022 D22 -3.11242 0.00003 0.00034 0.00129 0.00163 -3.11079 D23 0.02771 0.00006 0.00050 0.00230 0.00279 0.03050 D24 -0.00303 0.00001 0.00001 0.00080 0.00080 -0.00223 D25 3.13710 0.00004 0.00017 0.00180 0.00197 3.13907 D26 3.12108 0.00012 -0.00094 0.00543 0.00449 3.12557 D27 -0.03614 -0.00006 0.00071 -0.00167 -0.00096 -0.03710 D28 -0.00203 0.00008 0.00051 0.00160 0.00211 0.00008 D29 3.12394 -0.00010 0.00217 -0.00551 -0.00334 3.12060 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.058455 0.001800 NO RMS Displacement 0.013657 0.001200 NO Predicted change in Energy=-8.310704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763862 1.036906 -0.192084 2 6 0 -0.445043 0.508224 0.608446 3 1 0 1.614886 1.179460 0.464072 4 1 0 0.491930 2.015275 -0.581554 5 1 0 -0.782186 1.290594 1.284436 6 1 0 -1.269682 0.327236 -0.077905 7 6 0 1.139600 0.151798 -1.358778 8 6 0 2.370298 -0.155969 -1.709782 9 1 0 0.312234 -0.214751 -1.942487 10 1 0 2.577822 -0.768229 -2.566398 11 1 0 3.223075 0.191790 -1.155118 12 6 0 -0.212692 -0.743047 1.426704 13 6 0 0.912251 -1.413829 1.552092 14 1 0 -1.083716 -1.083613 1.961221 15 1 0 0.969640 -2.286845 2.174466 16 1 0 1.809088 -1.140772 1.034460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543310 0.000000 3 H 1.084021 2.171338 0.000000 4 H 1.087584 2.136638 1.747270 0.000000 5 H 2.152843 1.087534 2.536001 2.372857 0.000000 6 H 2.156843 1.088055 3.056265 2.491267 1.738299 7 C 1.511876 2.551098 2.145872 2.120401 3.460736 8 C 2.511373 3.706950 2.660763 3.084715 4.582143 9 H 2.198756 2.757430 3.071197 2.618672 3.725164 10 H 3.490893 4.565817 3.728872 4.004803 5.509748 11 H 2.772973 4.082325 2.486672 3.333651 4.816732 12 C 2.596607 1.513014 2.821832 3.483954 2.116663 13 C 3.011689 2.535153 2.898729 4.060525 3.202602 14 H 3.542156 2.184456 3.826932 4.307142 2.487130 15 H 4.085367 3.502307 3.918809 5.131480 4.081559 16 H 2.709093 2.825205 2.397192 3.782464 3.562124 6 7 8 9 10 6 H 0.000000 7 C 2.734237 0.000000 8 C 4.018204 1.316261 0.000000 9 H 2.504571 1.076851 2.072012 0.000000 10 H 4.711256 2.091239 1.073182 2.414227 0.000000 11 H 4.622077 2.093787 1.075090 3.042733 1.824747 12 C 2.127577 3.223096 4.105368 3.450521 4.871598 13 C 3.232496 3.313011 3.787867 3.742980 4.489197 14 H 2.486587 4.182316 5.125134 4.235863 5.831438 15 H 4.113534 4.296473 4.646489 4.655648 5.231466 16 H 3.587650 2.801167 2.969117 3.458367 3.700800 11 12 13 14 15 11 H 0.000000 12 C 4.398206 0.000000 13 C 3.904729 1.315738 0.000000 14 H 5.466870 1.077208 2.064052 0.000000 15 H 4.723106 2.083355 1.073685 2.389459 0.000000 16 H 2.927342 2.097531 1.070897 3.038169 1.821475 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 -0.456229 -0.931836 0.506950 2 6 0 0.956396 -1.094240 -0.092982 3 1 0 -0.400332 -0.435935 1.469270 4 1 0 -0.850320 -1.930079 0.683143 5 1 0 1.513247 -1.801193 0.517646 6 1 0 0.870421 -1.549134 -1.077636 7 6 0 -1.412407 -0.201254 -0.408333 8 6 0 -2.281326 0.709602 -0.023802 9 1 0 -1.371380 -0.494084 -1.443793 10 1 0 -2.955671 1.175996 -0.716229 11 1 0 -2.355367 1.027508 1.000538 12 6 0 1.783621 0.166924 -0.212885 13 6 0 1.441940 1.380844 0.162374 14 1 0 2.757783 0.011049 -0.645422 15 1 0 2.116587 2.207522 0.042975 16 1 0 0.483065 1.608113 0.581573 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6861627 2.4041341 1.8713587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9564827888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689158527 A.U. after 10 cycles Convg = 0.5001D-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 -0.000169994 -0.000157805 0.000072617 2 6 0.000105942 0.000033701 0.000090005 3 1 -0.000022698 -0.000000466 0.000013934 4 1 0.000082871 0.000086372 -0.000102128 5 1 0.000040444 0.000088595 -0.000058602 6 1 0.000072607 -0.000029220 0.000015415 7 6 -0.000045433 0.000110847 -0.000065672 8 6 0.000061231 0.000043865 0.000050662 9 1 0.000035422 -0.000043089 -0.000004234 10 1 -0.000000279 0.000007357 -0.000040492 11 1 -0.000015812 -0.000019041 -0.000020119 12 6 -0.000267686 -0.000018739 0.000012053 13 6 0.000147782 -0.000145866 -0.000146145 14 1 0.000071329 -0.000046647 0.000050648 15 1 0.000009584 0.000065747 0.000054342 16 1 -0.000105308 0.000024390 0.000077716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267686 RMS 0.000082737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000276553 RMS 0.000068651 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -9.45D-06 DEPred=-8.31D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 6.62D-02 DXNew= 9.0508D-01 1.9857D-01 Trust test= 1.14D+00 RLast= 6.62D-02 DXMaxT set to 5.38D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00442 0.00663 0.01692 0.01834 Eigenvalues --- 0.03151 0.03201 0.03279 0.03600 0.03861 Eigenvalues --- 0.04500 0.05413 0.05609 0.09506 0.10312 Eigenvalues --- 0.13395 0.13649 0.15679 0.15752 0.16005 Eigenvalues --- 0.16011 0.16096 0.16341 0.20603 0.22363 Eigenvalues --- 0.23881 0.27281 0.28775 0.31397 0.34535 Eigenvalues --- 0.35089 0.35379 0.35466 0.35648 0.36466 Eigenvalues --- 0.36639 0.36799 0.36817 0.36895 0.41231 Eigenvalues --- 0.63075 0.63235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.56579683D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13934 -0.10925 -0.03009 Iteration 1 RMS(Cart)= 0.00507835 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91643 0.00000 -0.00018 -0.00016 -0.00035 2.91609 R2 2.04850 -0.00001 0.00007 -0.00001 0.00006 2.04856 R3 2.05524 0.00009 -0.00008 0.00025 0.00017 2.05540 R4 2.85703 0.00001 0.00026 0.00004 0.00030 2.85734 R5 2.05514 0.00001 -0.00003 0.00003 0.00000 2.05515 R6 2.05613 -0.00006 0.00001 -0.00014 -0.00013 2.05600 R7 2.85918 0.00010 -0.00002 0.00023 0.00021 2.85940 R8 2.48737 0.00004 0.00002 0.00004 0.00006 2.48743 R9 2.03495 -0.00001 -0.00003 -0.00001 -0.00004 2.03491 R10 2.02802 0.00003 -0.00001 0.00008 0.00007 2.02809 R11 2.03163 -0.00003 0.00000 -0.00007 -0.00007 2.03156 R12 2.48638 0.00007 -0.00004 0.00013 0.00009 2.48648 R13 2.03563 -0.00002 0.00003 -0.00004 -0.00002 2.03561 R14 2.02897 -0.00002 0.00002 -0.00006 -0.00004 2.02893 R15 2.02370 -0.00012 0.00011 -0.00024 -0.00012 2.02358 A1 1.92413 -0.00011 -0.00017 -0.00028 -0.00045 1.92368 A2 1.87346 0.00003 0.00005 0.00053 0.00059 1.87404 A3 1.97622 0.00028 0.00029 0.00103 0.00132 1.97753 A4 1.86999 0.00002 0.00010 -0.00044 -0.00034 1.86965 A5 1.92728 -0.00005 -0.00025 -0.00012 -0.00038 1.92690 A6 1.88856 -0.00017 -0.00001 -0.00079 -0.00081 1.88775 A7 1.89527 -0.00015 0.00012 -0.00099 -0.00086 1.89441 A8 1.90018 -0.00004 0.00007 0.00004 0.00011 1.90029 A9 2.03033 0.00019 -0.00039 0.00054 0.00015 2.03049 A10 1.85127 0.00005 0.00001 0.00019 0.00020 1.85147 A11 1.88220 0.00003 0.00002 0.00071 0.00073 1.88293 A12 1.89650 -0.00007 0.00020 -0.00052 -0.00032 1.89618 A13 2.18345 -0.00005 -0.00020 -0.00044 -0.00065 2.18280 A14 2.01155 0.00007 0.00012 0.00053 0.00065 2.01221 A15 2.08775 -0.00002 0.00008 -0.00010 -0.00002 2.08773 A16 2.12593 -0.00002 -0.00004 -0.00012 -0.00016 2.12576 A17 2.12756 0.00002 0.00004 0.00012 0.00016 2.12772 A18 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A19 2.21988 -0.00009 -0.00009 -0.00049 -0.00058 2.21930 A20 1.98848 0.00014 -0.00011 0.00067 0.00057 1.98905 A21 2.07473 -0.00005 0.00020 -0.00020 0.00000 2.07472 A22 2.11235 0.00001 -0.00001 0.00007 0.00007 2.11242 A23 2.14119 -0.00004 -0.00005 -0.00021 -0.00026 2.14094 A24 2.02946 0.00003 0.00005 0.00020 0.00024 2.02970 D1 1.18116 0.00002 -0.00107 0.00051 -0.00056 1.18060 D2 -3.09379 -0.00003 -0.00096 0.00023 -0.00072 -3.09452 D3 -0.94487 -0.00003 -0.00092 -0.00003 -0.00095 -0.94581 D4 -0.85001 0.00004 -0.00114 0.00089 -0.00025 -0.85026 D5 1.15822 -0.00001 -0.00102 0.00061 -0.00041 1.15781 D6 -2.97604 -0.00001 -0.00099 0.00035 -0.00063 -2.97667 D7 -2.93314 0.00007 -0.00132 0.00090 -0.00043 -2.93357 D8 -0.92491 0.00002 -0.00121 0.00062 -0.00059 -0.92550 D9 1.22402 0.00002 -0.00117 0.00036 -0.00081 1.22320 D10 -2.41880 0.00000 -0.00446 -0.00425 -0.00872 -2.42752 D11 0.75454 0.00001 -0.00430 -0.00381 -0.00811 0.74643 D12 -0.25163 0.00002 -0.00467 -0.00396 -0.00862 -0.26026 D13 2.92171 0.00003 -0.00450 -0.00351 -0.00802 2.91369 D14 1.78995 -0.00009 -0.00469 -0.00502 -0.00971 1.78024 D15 -1.31990 -0.00008 -0.00453 -0.00458 -0.00911 -1.32900 D16 0.02597 -0.00001 -0.00011 -0.00143 -0.00154 0.02442 D17 -3.13106 -0.00004 -0.00003 -0.00284 -0.00287 -3.13393 D18 -2.10695 0.00003 -0.00002 -0.00107 -0.00109 -2.10803 D19 1.01922 0.00000 0.00007 -0.00249 -0.00242 1.01680 D20 2.17680 0.00000 -0.00014 -0.00140 -0.00154 2.17526 D21 -0.98022 -0.00003 -0.00006 -0.00282 -0.00287 -0.98309 D22 -3.11079 0.00003 0.00028 0.00131 0.00160 -3.10919 D23 0.03050 0.00001 0.00047 0.00057 0.00104 0.03155 D24 -0.00223 0.00002 0.00011 0.00086 0.00097 -0.00125 D25 3.13907 0.00000 0.00030 0.00012 0.00042 3.13949 D26 3.12557 -0.00008 0.00047 -0.00326 -0.00280 3.12277 D27 -0.03710 0.00003 -0.00001 0.00055 0.00054 -0.03656 D28 0.00008 -0.00006 0.00038 -0.00180 -0.00142 -0.00133 D29 3.12060 0.00005 -0.00010 0.00202 0.00192 3.12253 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.019906 0.001800 NO RMS Displacement 0.005077 0.001200 NO Predicted change in Energy=-1.487605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764528 1.034645 -0.191758 2 6 0 -0.445029 0.508455 0.609075 3 1 0 1.615340 1.176850 0.464798 4 1 0 0.494509 2.013119 -0.582537 5 1 0 -0.780348 1.292432 1.284114 6 1 0 -1.269994 0.328271 -0.076989 7 6 0 1.140871 0.148885 -1.357971 8 6 0 2.372294 -0.151607 -1.712826 9 1 0 0.313838 -0.224140 -1.937995 10 1 0 2.580562 -0.763483 -2.569581 11 1 0 3.224854 0.202324 -1.161813 12 6 0 -0.214892 -0.742884 1.428066 13 6 0 0.908835 -1.416056 1.552049 14 1 0 -1.085437 -1.080470 1.965229 15 1 0 0.966074 -2.287318 2.176855 16 1 0 1.805362 -1.144796 1.033072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543127 0.000000 3 H 1.084052 2.170874 0.000000 4 H 1.087673 2.136981 1.747146 0.000000 5 H 2.152045 1.087537 2.534554 2.372559 0.000000 6 H 2.156715 1.087987 3.055941 2.491538 1.738379 7 C 1.512037 2.552183 2.145768 2.120012 3.461126 8 C 2.511126 3.710016 2.660794 3.080531 4.583236 9 H 2.199319 2.756835 3.070846 2.622067 3.725482 10 H 3.490743 4.569014 3.728807 4.001185 5.511213 11 H 2.772538 4.086295 2.487187 3.327060 4.817940 12 C 2.596671 1.513128 2.821881 3.484441 2.117303 13 C 3.011249 2.534934 2.899039 4.060464 3.203285 14 H 3.542411 2.184939 3.826354 4.307857 2.487501 15 H 4.084897 3.502212 3.918310 5.131314 4.081860 16 H 2.708045 2.824407 2.397725 3.781661 3.562162 6 7 8 9 10 6 H 0.000000 7 C 2.735939 0.000000 8 C 4.021506 1.316291 0.000000 9 H 2.505399 1.076828 2.072005 0.000000 10 H 4.715053 2.091202 1.073218 2.414090 0.000000 11 H 4.625621 2.093877 1.075054 3.042753 1.824748 12 C 2.127393 3.224181 4.111975 3.446594 4.878131 13 C 3.231677 3.312264 3.794727 3.735652 4.495371 14 H 2.487824 4.184664 5.132911 4.233961 5.839909 15 H 4.113528 4.296583 4.654926 4.649097 5.239972 16 H 3.586081 2.798615 2.974524 3.449564 3.704787 11 12 13 14 15 11 H 0.000000 12 C 4.408258 0.000000 13 C 3.917671 1.315786 0.000000 14 H 5.477459 1.077199 2.064087 0.000000 15 H 4.737838 2.083420 1.073665 2.389553 0.000000 16 H 2.940614 2.097374 1.070831 3.038054 1.821538 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 -0.456120 -0.930357 0.505222 2 6 0 0.957018 -1.094109 -0.092662 3 1 0 -0.400528 -0.435228 1.467991 4 1 0 -0.852208 -1.928049 0.680598 5 1 0 1.511488 -1.801919 0.519143 6 1 0 0.872099 -1.548780 -1.077436 7 6 0 -1.411583 -0.198100 -0.409736 8 6 0 -2.286165 0.706183 -0.022439 9 1 0 -1.365438 -0.483916 -1.446914 10 1 0 -2.960708 1.173246 -0.714276 11 1 0 -2.365287 1.017393 1.003539 12 6 0 1.785814 0.166248 -0.211638 13 6 0 1.443598 1.380643 0.161759 14 1 0 2.761575 0.009410 -0.640181 15 1 0 2.119812 2.206525 0.045956 16 1 0 0.483827 1.608270 0.578541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6982498 2.3986834 1.8690636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9237899773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689159827 A.U. after 9 cycles Convg = 0.4527D-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 -0.000013211 -0.000107953 -0.000008123 2 6 0.000030965 -0.000019927 -0.000022242 3 1 -0.000013100 0.000009886 -0.000003326 4 1 0.000003696 0.000039045 -0.000018011 5 1 -0.000010086 -0.000014507 0.000004578 6 1 0.000015185 0.000013339 -0.000026814 7 6 -0.000025889 0.000067195 0.000030574 8 6 0.000020583 -0.000002787 -0.000018403 9 1 0.000013748 -0.000000251 -0.000008096 10 1 0.000005463 -0.000012068 0.000001555 11 1 -0.000004863 -0.000003961 -0.000001814 12 6 -0.000102237 0.000097309 0.000089137 13 6 0.000117248 0.000015538 0.000047799 14 1 0.000039340 -0.000033971 -0.000009105 15 1 -0.000018639 -0.000023854 -0.000047381 16 1 -0.000058201 -0.000023033 -0.000010327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117248 RMS 0.000040524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068351 RMS 0.000022829 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.30D-06 DEPred=-1.49D-06 R= 8.74D-01 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 9.0508D-01 6.8068D-02 Trust test= 8.74D-01 RLast= 2.27D-02 DXMaxT set to 5.38D-01 ITU= 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00422 0.00677 0.01689 0.01906 Eigenvalues --- 0.03142 0.03202 0.03298 0.03658 0.04454 Eigenvalues --- 0.04572 0.05367 0.05607 0.09489 0.10247 Eigenvalues --- 0.13383 0.13873 0.15682 0.15764 0.15979 Eigenvalues --- 0.16012 0.16068 0.16114 0.20319 0.21758 Eigenvalues --- 0.22798 0.27409 0.28819 0.31426 0.34588 Eigenvalues --- 0.35089 0.35359 0.35471 0.35542 0.36460 Eigenvalues --- 0.36661 0.36798 0.36812 0.36881 0.40366 Eigenvalues --- 0.63027 0.63277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.03976481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89887 0.17826 -0.12200 0.04487 Iteration 1 RMS(Cart)= 0.00095135 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91609 0.00000 -0.00003 0.00002 -0.00001 2.91607 R2 2.04856 -0.00001 -0.00001 -0.00002 -0.00002 2.04854 R3 2.05540 0.00004 0.00001 0.00011 0.00012 2.05552 R4 2.85734 -0.00003 -0.00009 0.00003 -0.00007 2.85727 R5 2.05515 0.00000 -0.00001 0.00000 -0.00001 2.05514 R6 2.05600 0.00000 0.00000 0.00001 0.00000 2.05600 R7 2.85940 0.00001 0.00008 -0.00011 -0.00002 2.85937 R8 2.48743 0.00003 -0.00002 0.00007 0.00005 2.48748 R9 2.03491 -0.00001 0.00001 -0.00002 -0.00001 2.03490 R10 2.02809 0.00001 -0.00001 0.00004 0.00003 2.02811 R11 2.03156 -0.00001 0.00000 -0.00002 -0.00002 2.03154 R12 2.48648 0.00005 -0.00002 0.00010 0.00008 2.48656 R13 2.03561 -0.00003 0.00001 -0.00007 -0.00006 2.03555 R14 2.02893 -0.00001 0.00000 -0.00003 -0.00003 2.02891 R15 2.02358 -0.00005 0.00000 -0.00012 -0.00013 2.02345 A1 1.92368 -0.00003 -0.00002 -0.00006 -0.00008 1.92360 A2 1.87404 0.00000 0.00017 -0.00023 -0.00006 1.87399 A3 1.97753 0.00006 -0.00008 0.00047 0.00039 1.97792 A4 1.86965 0.00000 0.00002 -0.00018 -0.00016 1.86949 A5 1.92690 -0.00001 0.00007 -0.00004 0.00003 1.92693 A6 1.88775 -0.00003 -0.00015 0.00000 -0.00015 1.88760 A7 1.89441 0.00001 -0.00013 0.00006 -0.00007 1.89434 A8 1.90029 -0.00003 -0.00010 0.00006 -0.00004 1.90025 A9 2.03049 0.00001 0.00007 0.00002 0.00009 2.03058 A10 1.85147 0.00000 -0.00002 0.00005 0.00003 1.85149 A11 1.88293 -0.00002 0.00003 -0.00015 -0.00012 1.88281 A12 1.89618 0.00002 0.00014 -0.00003 0.00011 1.89629 A13 2.18280 0.00001 -0.00004 0.00004 0.00000 2.18280 A14 2.01221 0.00001 0.00000 0.00011 0.00012 2.01232 A15 2.08773 -0.00002 0.00004 -0.00016 -0.00011 2.08762 A16 2.12576 0.00001 -0.00003 0.00007 0.00004 2.12580 A17 2.12772 0.00000 0.00003 -0.00005 -0.00002 2.12770 A18 2.02970 0.00000 0.00001 -0.00002 -0.00001 2.02969 A19 2.21930 -0.00005 0.00000 -0.00020 -0.00019 2.21910 A20 1.98905 0.00007 0.00006 0.00025 0.00031 1.98936 A21 2.07472 -0.00002 -0.00005 -0.00005 -0.00010 2.07462 A22 2.11242 0.00000 0.00001 -0.00001 0.00000 2.11242 A23 2.14094 -0.00002 -0.00003 -0.00008 -0.00011 2.14083 A24 2.02970 0.00001 0.00000 0.00009 0.00009 2.02979 D1 1.18060 -0.00001 0.00024 0.00036 0.00060 1.18120 D2 -3.09452 -0.00001 0.00009 0.00048 0.00057 -3.09394 D3 -0.94581 0.00000 0.00025 0.00050 0.00075 -0.94506 D4 -0.85026 0.00000 0.00013 0.00074 0.00087 -0.84939 D5 1.15781 0.00000 -0.00002 0.00087 0.00084 1.15865 D6 -2.97667 0.00002 0.00014 0.00089 0.00103 -2.97565 D7 -2.93357 0.00001 0.00025 0.00061 0.00086 -2.93271 D8 -0.92550 0.00000 0.00010 0.00073 0.00083 -0.92467 D9 1.22320 0.00002 0.00026 0.00075 0.00101 1.22422 D10 -2.42752 0.00001 0.00032 0.00014 0.00046 -2.42707 D11 0.74643 0.00001 0.00024 0.00015 0.00039 0.74681 D12 -0.26026 0.00001 0.00028 0.00038 0.00066 -0.25960 D13 2.91369 0.00001 0.00020 0.00039 0.00059 2.91428 D14 1.78024 -0.00001 0.00025 0.00013 0.00039 1.78062 D15 -1.32900 -0.00001 0.00017 0.00014 0.00032 -1.32868 D16 0.02442 -0.00002 -0.00020 -0.00216 -0.00236 0.02206 D17 -3.13393 0.00001 0.00046 -0.00166 -0.00120 -3.13513 D18 -2.10803 -0.00002 -0.00011 -0.00213 -0.00224 -2.11027 D19 1.01680 0.00000 0.00056 -0.00163 -0.00107 1.01573 D20 2.17526 -0.00003 -0.00017 -0.00210 -0.00226 2.17300 D21 -0.98309 0.00000 0.00049 -0.00159 -0.00110 -0.98419 D22 -3.10919 -0.00001 -0.00012 -0.00004 -0.00017 -3.10936 D23 0.03155 0.00000 -0.00002 0.00004 0.00003 0.03157 D24 -0.00125 -0.00001 -0.00004 -0.00005 -0.00009 -0.00134 D25 3.13949 0.00000 0.00007 0.00004 0.00010 3.13959 D26 3.12277 0.00006 0.00087 0.00066 0.00153 3.12430 D27 -0.03656 -0.00002 -0.00031 0.00042 0.00011 -0.03645 D28 -0.00133 0.00003 0.00018 0.00013 0.00031 -0.00103 D29 3.12253 -0.00005 -0.00100 -0.00011 -0.00111 3.12142 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003930 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-2.285418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764357 1.034462 -0.191814 2 6 0 -0.445161 0.508293 0.609080 3 1 0 1.615081 1.176845 0.464797 4 1 0 0.494276 2.013012 -0.582539 5 1 0 -0.780902 1.292617 1.283501 6 1 0 -1.269876 0.327361 -0.077090 7 6 0 1.141026 0.149105 -1.358180 8 6 0 2.372571 -0.151448 -1.712659 9 1 0 0.314251 -0.223686 -1.938709 10 1 0 2.581126 -0.763161 -2.569479 11 1 0 3.224940 0.202132 -1.161145 12 6 0 -0.214767 -0.742285 1.429136 13 6 0 0.908736 -1.416135 1.551926 14 1 0 -1.084834 -1.079395 1.967309 15 1 0 0.966076 -2.287541 2.176498 16 1 0 1.804469 -1.145949 1.031156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543119 0.000000 3 H 1.084040 2.170800 0.000000 4 H 1.087736 2.136978 1.747081 0.000000 5 H 2.151982 1.087534 2.534643 2.372162 0.000000 6 H 2.156677 1.087989 3.055854 2.491812 1.738396 7 C 1.512001 2.552472 2.145745 2.119918 3.461200 8 C 2.511116 3.710167 2.660727 3.080592 4.583306 9 H 2.199358 2.757486 3.070910 2.621912 3.725745 10 H 3.490757 4.569271 3.728766 4.001251 5.511344 11 H 2.772516 4.086205 2.487046 3.327251 4.817907 12 C 2.596727 1.513116 2.821587 3.484428 2.117202 13 C 3.011129 2.534841 2.899020 4.060389 3.203789 14 H 3.542556 2.185113 3.825924 4.307933 2.487249 15 H 4.084764 3.502153 3.918303 5.131241 4.082513 16 H 2.707708 2.824093 2.398333 3.781488 3.562924 6 7 8 9 10 6 H 0.000000 7 C 2.735949 0.000000 8 C 4.021413 1.316317 0.000000 9 H 2.505741 1.076821 2.071955 0.000000 10 H 4.715025 2.091259 1.073232 2.414048 0.000000 11 H 4.625389 2.093880 1.075044 3.042702 1.824743 12 C 2.127466 3.225195 4.112698 3.448359 4.879177 13 C 3.231071 3.312499 3.794701 3.736292 4.495468 14 H 2.488527 4.185993 5.133896 4.236348 5.841378 15 H 4.112889 4.296720 4.654746 4.649656 5.239887 16 H 3.584753 2.797544 2.973263 3.448394 3.703282 11 12 13 14 15 11 H 0.000000 12 C 4.408295 0.000000 13 C 3.917185 1.315831 0.000000 14 H 5.477562 1.077167 2.064039 0.000000 15 H 4.737172 2.083448 1.073651 2.389478 0.000000 16 H 2.939600 2.097295 1.070765 3.037907 1.821522 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 -0.455996 -0.930302 0.504966 2 6 0 0.957151 -1.093970 -0.092901 3 1 0 -0.400345 -0.435289 1.467779 4 1 0 -0.851943 -1.928098 0.680459 5 1 0 1.511341 -1.802324 0.518522 6 1 0 0.872170 -1.547988 -1.077973 7 6 0 -1.411943 -0.198326 -0.409650 8 6 0 -2.286317 0.706100 -0.022124 9 1 0 -1.366426 -0.484319 -1.446800 10 1 0 -2.961167 1.173098 -0.713728 11 1 0 -2.364826 1.017616 1.003797 12 6 0 1.786415 0.166163 -0.210819 13 6 0 1.443418 1.380768 0.161337 14 1 0 2.762635 0.009439 -0.638278 15 1 0 2.119354 2.206827 0.045303 16 1 0 0.482843 1.608440 0.576065 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6992442 2.3983244 1.8687374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9201510409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689160101 A.U. after 8 cycles Convg = 0.5425D-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 -0.000001455 -0.000013978 -0.000014944 2 6 0.000011111 0.000004959 0.000015834 3 1 0.000000323 -0.000001588 0.000001591 4 1 0.000001766 0.000003866 -0.000004873 5 1 -0.000013031 -0.000000726 -0.000010820 6 1 0.000005852 0.000000681 -0.000013334 7 6 -0.000002062 0.000014259 0.000025215 8 6 -0.000002002 -0.000009862 -0.000006160 9 1 -0.000001404 0.000005265 -0.000003941 10 1 -0.000001743 0.000002460 0.000004258 11 1 0.000002760 0.000002746 -0.000000301 12 6 -0.000019196 -0.000000482 0.000002826 13 6 0.000008155 -0.000013705 -0.000012335 14 1 0.000015292 0.000002299 0.000014063 15 1 -0.000001629 -0.000000594 0.000000061 16 1 -0.000002737 0.000004399 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025215 RMS 0.000008774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024527 RMS 0.000006240 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.73D-07 DEPred=-2.29D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.60D-03 DXMaxT set to 5.38D-01 ITU= 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00300 0.00627 0.01687 0.01962 Eigenvalues --- 0.03146 0.03203 0.03300 0.03634 0.04499 Eigenvalues --- 0.05288 0.05448 0.05603 0.09504 0.10291 Eigenvalues --- 0.13340 0.13931 0.15477 0.15776 0.15866 Eigenvalues --- 0.16008 0.16037 0.16135 0.20792 0.22032 Eigenvalues --- 0.22966 0.27334 0.28822 0.31419 0.34733 Eigenvalues --- 0.35093 0.35384 0.35411 0.35591 0.36479 Eigenvalues --- 0.36650 0.36798 0.36843 0.36932 0.40371 Eigenvalues --- 0.63122 0.63198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.13699404D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33631 -0.27894 -0.08976 0.03111 0.00129 Iteration 1 RMS(Cart)= 0.00095089 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91607 0.00000 0.00001 -0.00004 -0.00003 2.91604 R2 2.04854 0.00000 -0.00002 0.00002 0.00000 2.04854 R3 2.05552 0.00000 0.00006 -0.00001 0.00005 2.05557 R4 2.85727 -0.00002 -0.00005 -0.00008 -0.00013 2.85714 R5 2.05514 0.00000 0.00000 -0.00001 -0.00001 2.05513 R6 2.05600 0.00000 -0.00001 0.00002 0.00002 2.05602 R7 2.85937 0.00001 0.00000 0.00003 0.00003 2.85940 R8 2.48748 0.00000 0.00002 -0.00001 0.00001 2.48749 R9 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02811 -0.00001 0.00002 -0.00003 -0.00001 2.02810 R11 2.03154 0.00000 -0.00001 0.00002 0.00001 2.03155 R12 2.48656 0.00001 0.00004 -0.00001 0.00003 2.48659 R13 2.03555 -0.00001 -0.00003 0.00000 -0.00003 2.03552 R14 2.02891 0.00000 -0.00001 0.00001 0.00000 2.02890 R15 2.02345 0.00000 -0.00007 0.00003 -0.00003 2.02342 A1 1.92360 0.00000 -0.00002 -0.00003 -0.00005 1.92355 A2 1.87399 0.00001 -0.00002 0.00006 0.00004 1.87403 A3 1.97792 -0.00001 0.00015 -0.00008 0.00006 1.97798 A4 1.86949 0.00000 -0.00009 0.00009 0.00000 1.86949 A5 1.92693 0.00000 0.00003 0.00000 0.00003 1.92696 A6 1.88760 0.00000 -0.00007 -0.00001 -0.00009 1.88752 A7 1.89434 0.00000 -0.00008 0.00004 -0.00004 1.89430 A8 1.90025 0.00000 -0.00001 -0.00007 -0.00009 1.90016 A9 2.03058 -0.00001 0.00010 -0.00009 0.00001 2.03059 A10 1.85149 0.00000 0.00002 -0.00006 -0.00004 1.85146 A11 1.88281 0.00001 -0.00001 0.00011 0.00010 1.88291 A12 1.89629 0.00001 -0.00003 0.00007 0.00005 1.89634 A13 2.18280 0.00001 0.00001 -0.00002 -0.00001 2.18280 A14 2.01232 -0.00001 0.00005 -0.00002 0.00003 2.01235 A15 2.08762 0.00000 -0.00006 0.00003 -0.00003 2.08759 A16 2.12580 0.00000 0.00001 -0.00002 0.00000 2.12579 A17 2.12770 0.00000 -0.00001 0.00001 0.00000 2.12769 A18 2.02969 0.00000 -0.00001 0.00001 0.00001 2.02970 A19 2.21910 -0.00001 -0.00008 0.00000 -0.00008 2.21903 A20 1.98936 0.00002 0.00014 0.00001 0.00015 1.98951 A21 2.07462 -0.00001 -0.00006 -0.00001 -0.00007 2.07455 A22 2.11242 0.00000 0.00000 -0.00002 -0.00001 2.11241 A23 2.14083 0.00000 -0.00004 -0.00002 -0.00006 2.14077 A24 2.02979 0.00000 0.00003 0.00004 0.00007 2.02986 D1 1.18120 0.00001 0.00035 0.00064 0.00098 1.18219 D2 -3.09394 0.00000 0.00032 0.00055 0.00087 -3.09307 D3 -0.94506 0.00000 0.00035 0.00052 0.00087 -0.94419 D4 -0.84939 0.00000 0.00048 0.00052 0.00099 -0.84839 D5 1.15865 0.00000 0.00045 0.00043 0.00088 1.15953 D6 -2.97565 0.00000 0.00048 0.00040 0.00088 -2.97477 D7 -2.93271 0.00000 0.00049 0.00055 0.00103 -2.93167 D8 -0.92467 0.00000 0.00046 0.00046 0.00092 -0.92374 D9 1.22422 0.00000 0.00049 0.00043 0.00092 1.22514 D10 -2.42707 0.00000 0.00051 -0.00011 0.00040 -2.42667 D11 0.74681 0.00001 0.00050 0.00001 0.00051 0.74732 D12 -0.25960 0.00000 0.00063 -0.00022 0.00041 -0.25919 D13 2.91428 0.00000 0.00061 -0.00009 0.00052 2.91479 D14 1.78062 0.00000 0.00049 -0.00012 0.00037 1.78099 D15 -1.32868 0.00000 0.00047 0.00000 0.00048 -1.32821 D16 0.02206 0.00000 -0.00083 -0.00136 -0.00219 0.01987 D17 -3.13513 0.00000 -0.00058 -0.00146 -0.00204 -3.13717 D18 -2.11027 -0.00001 -0.00079 -0.00143 -0.00223 -2.11250 D19 1.01573 -0.00001 -0.00054 -0.00154 -0.00208 1.01365 D20 2.17300 -0.00001 -0.00079 -0.00146 -0.00226 2.17074 D21 -0.98419 -0.00001 -0.00054 -0.00157 -0.00211 -0.98630 D22 -3.10936 0.00000 -0.00002 0.00006 0.00004 -3.10931 D23 0.03157 0.00000 -0.00003 0.00002 -0.00001 0.03157 D24 -0.00134 0.00000 0.00000 -0.00007 -0.00007 -0.00141 D25 3.13959 0.00000 -0.00001 -0.00011 -0.00012 3.13947 D26 3.12430 0.00000 0.00021 0.00004 0.00025 3.12455 D27 -0.03645 0.00000 0.00009 0.00004 0.00014 -0.03631 D28 -0.00103 0.00000 -0.00005 0.00015 0.00010 -0.00093 D29 3.12142 0.00000 -0.00017 0.00015 -0.00002 3.12140 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003967 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-6.169650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764267 1.034411 -0.191772 2 6 0 -0.445291 0.508088 0.608928 3 1 0 1.614893 1.176723 0.464981 4 1 0 0.494219 2.013033 -0.582410 5 1 0 -0.781726 1.292673 1.282689 6 1 0 -1.269602 0.326397 -0.077543 7 6 0 1.141097 0.149366 -1.358233 8 6 0 2.372698 -0.151386 -1.712378 9 1 0 0.314455 -0.222964 -1.939249 10 1 0 2.581397 -0.762845 -2.569336 11 1 0 3.224964 0.201814 -1.160454 12 6 0 -0.214613 -0.741939 1.429773 13 6 0 0.908652 -1.416408 1.551516 14 1 0 -1.084098 -1.078166 1.969408 15 1 0 0.966268 -2.287442 2.176580 16 1 0 1.803787 -1.147130 1.029288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543104 0.000000 3 H 1.084039 2.170749 0.000000 4 H 1.087761 2.137014 1.747098 0.000000 5 H 2.151936 1.087528 2.534930 2.371824 0.000000 6 H 2.156607 1.087999 3.055764 2.492127 1.738375 7 C 1.511932 2.552456 2.145706 2.119813 3.461051 8 C 2.511057 3.710044 2.660645 3.080620 4.583244 9 H 2.199318 2.757691 3.070926 2.621643 3.725541 10 H 3.490688 4.569187 3.728691 4.001210 5.511247 11 H 2.772470 4.085987 2.486929 3.327404 4.817934 12 C 2.596735 1.513131 2.821201 3.484421 2.117286 13 C 3.011049 2.534821 2.898907 4.060352 3.204492 14 H 3.542617 2.185218 3.825228 4.307942 2.486743 15 H 4.084679 3.502145 3.918000 5.131173 4.083105 16 H 2.707529 2.823969 2.398837 3.781424 3.563949 6 7 8 9 10 6 H 0.000000 7 C 2.735503 0.000000 8 C 4.020859 1.316324 0.000000 9 H 2.505390 1.076823 2.071946 0.000000 10 H 4.714411 2.091258 1.073227 2.414023 0.000000 11 H 4.624860 2.093888 1.075047 3.042700 1.824745 12 C 2.127521 3.225733 4.112911 3.449573 4.879649 13 C 3.230479 3.312449 3.794300 3.736685 4.495179 14 H 2.489421 4.187067 5.134579 4.238505 5.842557 15 H 4.112461 4.296918 4.654543 4.650481 5.239919 16 H 3.583585 2.796483 2.971851 3.447377 3.701682 11 12 13 14 15 11 H 0.000000 12 C 4.408019 0.000000 13 C 3.916468 1.315848 0.000000 14 H 5.477444 1.077153 2.064000 0.000000 15 H 4.736443 2.083454 1.073650 2.389408 0.000000 16 H 2.938429 2.097262 1.070747 3.037838 1.821545 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 -0.455915 -0.930294 0.504904 2 6 0 0.957134 -1.093894 -0.093172 3 1 0 -0.400091 -0.435226 1.467677 4 1 0 -0.851809 -1.928114 0.680538 5 1 0 1.511101 -1.802942 0.517639 6 1 0 0.871873 -1.547158 -1.078578 7 6 0 -1.412103 -0.198532 -0.409519 8 6 0 -2.286203 0.706138 -0.021922 9 1 0 -1.367149 -0.484928 -1.446584 10 1 0 -2.961304 1.172963 -0.713390 11 1 0 -2.364246 1.017996 1.003934 12 6 0 1.786751 0.166107 -0.210208 13 6 0 1.443141 1.380898 0.160830 14 1 0 2.763667 0.009265 -0.635995 15 1 0 2.119238 2.206912 0.045422 16 1 0 0.481887 1.608699 0.573862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997053 2.3984073 1.8686622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9218154668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689160182 A.U. after 8 cycles Convg = 0.5037D-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 0.000002547 0.000020527 -0.000003692 2 6 -0.000013033 0.000011877 0.000013413 3 1 0.000002434 -0.000001521 0.000000449 4 1 -0.000001035 -0.000009593 0.000005729 5 1 -0.000008294 -0.000009954 -0.000000487 6 1 -0.000001980 -0.000004829 -0.000002295 7 6 0.000020795 -0.000005073 -0.000004008 8 6 -0.000004330 -0.000005622 -0.000006451 9 1 -0.000003660 0.000001723 0.000001015 10 1 -0.000000188 0.000000191 0.000000865 11 1 0.000000316 0.000000009 -0.000000219 12 6 0.000015704 -0.000005081 -0.000003500 13 6 -0.000017853 -0.000005835 -0.000014459 14 1 -0.000003029 0.000009008 0.000005578 15 1 0.000002238 0.000001608 0.000004319 16 1 0.000009370 0.000002566 0.000003743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020795 RMS 0.000007846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017737 RMS 0.000005334 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -8.15D-08 DEPred=-6.17D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.08D-03 DXMaxT set to 5.38D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00223 0.00599 0.01693 0.01962 Eigenvalues --- 0.03146 0.03207 0.03297 0.03632 0.04504 Eigenvalues --- 0.05259 0.05496 0.05615 0.09497 0.10513 Eigenvalues --- 0.13501 0.13931 0.15658 0.15762 0.16003 Eigenvalues --- 0.16024 0.16137 0.16487 0.20721 0.22543 Eigenvalues --- 0.23060 0.27266 0.29079 0.32850 0.34786 Eigenvalues --- 0.35116 0.35397 0.35530 0.35959 0.36479 Eigenvalues --- 0.36701 0.36804 0.36849 0.36935 0.41519 Eigenvalues --- 0.63169 0.63568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.66728404D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37937 -0.41022 0.02941 -0.00537 0.00682 Iteration 1 RMS(Cart)= 0.00054774 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91604 0.00002 0.00000 0.00007 0.00006 2.91611 R2 2.04854 0.00000 0.00000 0.00001 0.00000 2.04854 R3 2.05557 -0.00001 0.00002 -0.00003 -0.00002 2.05555 R4 2.85714 0.00002 -0.00006 0.00008 0.00002 2.85716 R5 2.05513 0.00000 0.00000 -0.00002 -0.00002 2.05511 R6 2.05602 0.00000 0.00001 0.00001 0.00002 2.05604 R7 2.85940 0.00000 0.00001 -0.00001 -0.00001 2.85940 R8 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R9 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R10 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R11 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R12 2.48659 -0.00001 0.00001 -0.00001 0.00000 2.48659 R13 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03553 R14 2.02890 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02342 0.00001 -0.00001 0.00002 0.00000 2.02342 A1 1.92355 0.00000 -0.00001 0.00000 -0.00001 1.92354 A2 1.87403 0.00000 0.00001 -0.00004 -0.00003 1.87400 A3 1.97798 0.00000 0.00000 0.00004 0.00003 1.97802 A4 1.86949 0.00000 0.00000 0.00002 0.00002 1.86950 A5 1.92696 0.00000 0.00002 -0.00001 0.00001 1.92697 A6 1.88752 0.00000 -0.00002 -0.00001 -0.00003 1.88749 A7 1.89430 0.00001 -0.00001 0.00007 0.00006 1.89436 A8 1.90016 0.00000 -0.00003 0.00004 0.00000 1.90016 A9 2.03059 -0.00001 0.00001 0.00000 0.00001 2.03060 A10 1.85146 0.00000 -0.00002 0.00000 -0.00002 1.85144 A11 1.88291 0.00000 0.00004 -0.00007 -0.00003 1.88288 A12 1.89634 0.00000 0.00000 -0.00004 -0.00003 1.89631 A13 2.18280 0.00002 0.00001 0.00006 0.00007 2.18287 A14 2.01235 -0.00001 0.00000 -0.00005 -0.00004 2.01231 A15 2.08759 -0.00001 -0.00001 -0.00001 -0.00003 2.08756 A16 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A17 2.12769 0.00000 0.00000 0.00000 0.00000 2.12770 A18 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A19 2.21903 0.00001 -0.00002 0.00006 0.00004 2.21907 A20 1.98951 -0.00001 0.00005 -0.00009 -0.00004 1.98946 A21 2.07455 0.00000 -0.00003 0.00003 0.00000 2.07456 A22 2.11241 0.00000 -0.00001 -0.00001 -0.00002 2.11239 A23 2.14077 0.00000 -0.00002 0.00003 0.00002 2.14079 A24 2.02986 0.00000 0.00002 -0.00002 0.00001 2.02987 D1 1.18219 0.00000 0.00039 0.00013 0.00052 1.18271 D2 -3.09307 0.00000 0.00035 0.00019 0.00054 -3.09254 D3 -0.94419 0.00000 0.00034 0.00017 0.00051 -0.94368 D4 -0.84839 0.00000 0.00039 0.00014 0.00052 -0.84787 D5 1.15953 0.00000 0.00035 0.00019 0.00054 1.16007 D6 -2.97477 0.00000 0.00034 0.00017 0.00051 -2.97426 D7 -2.93167 0.00000 0.00041 0.00015 0.00055 -2.93112 D8 -0.92374 0.00000 0.00037 0.00020 0.00057 -0.92318 D9 1.22514 0.00000 0.00036 0.00018 0.00054 1.22568 D10 -2.42667 0.00000 0.00032 -0.00012 0.00020 -2.42646 D11 0.74732 0.00000 0.00036 -0.00018 0.00018 0.74750 D12 -0.25919 0.00000 0.00033 -0.00010 0.00022 -0.25897 D13 2.91479 0.00000 0.00036 -0.00017 0.00020 2.91499 D14 1.78099 0.00000 0.00033 -0.00009 0.00023 1.78122 D15 -1.32821 0.00000 0.00036 -0.00015 0.00021 -1.32800 D16 0.01987 0.00000 -0.00074 -0.00058 -0.00132 0.01855 D17 -3.13717 0.00000 -0.00074 -0.00050 -0.00124 -3.13840 D18 -2.11250 -0.00001 -0.00077 -0.00062 -0.00139 -2.11388 D19 1.01365 -0.00001 -0.00076 -0.00054 -0.00130 1.01235 D20 2.17074 0.00000 -0.00077 -0.00056 -0.00133 2.16941 D21 -0.98630 0.00000 -0.00076 -0.00048 -0.00125 -0.98755 D22 -3.10931 0.00000 0.00001 -0.00004 -0.00003 -3.10934 D23 0.03157 0.00000 -0.00002 0.00002 -0.00001 0.03156 D24 -0.00141 0.00000 -0.00003 0.00002 -0.00001 -0.00141 D25 3.13947 0.00000 -0.00006 0.00008 0.00002 3.13949 D26 3.12455 -0.00001 0.00002 0.00001 0.00003 3.12458 D27 -0.03631 0.00000 0.00005 0.00012 0.00018 -0.03613 D28 -0.00093 0.00000 0.00001 -0.00007 -0.00006 -0.00099 D29 3.12140 0.00001 0.00005 0.00004 0.00009 3.12149 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-1.655708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764241 1.034433 -0.191745 2 6 0 -0.445371 0.507963 0.608843 3 1 0 1.614810 1.176729 0.465089 4 1 0 0.494144 2.013064 -0.582300 5 1 0 -0.782270 1.292611 1.282282 6 1 0 -1.269459 0.325769 -0.077779 7 6 0 1.141214 0.149557 -1.358304 8 6 0 2.372823 -0.151303 -1.712333 9 1 0 0.314614 -0.222581 -1.939509 10 1 0 2.581549 -0.762655 -2.569360 11 1 0 3.225063 0.201679 -1.160230 12 6 0 -0.214514 -0.741734 1.430134 13 6 0 0.908553 -1.416636 1.551308 14 1 0 -1.083729 -1.077339 1.970594 15 1 0 0.966269 -2.287384 2.176763 16 1 0 1.803432 -1.147946 1.028334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543137 0.000000 3 H 1.084042 2.170774 0.000000 4 H 1.087753 2.137017 1.747104 0.000000 5 H 2.152001 1.087517 2.535197 2.371698 0.000000 6 H 2.156647 1.088009 3.055788 2.492349 1.738361 7 C 1.511943 2.552523 2.145725 2.119797 3.461077 8 C 2.511114 3.710082 2.660718 3.080729 4.583363 9 H 2.199302 2.757784 3.070940 2.621519 3.725439 10 H 3.490729 4.569211 3.728763 4.001286 5.511311 11 H 2.772559 4.086014 2.487026 3.327617 4.818165 12 C 2.596771 1.513128 2.821035 3.484394 2.117254 13 C 3.011112 2.534844 2.899002 4.060402 3.204883 14 H 3.542638 2.185189 3.824850 4.307847 2.486225 15 H 4.084741 3.502152 3.917973 5.131197 4.083362 16 H 2.707635 2.824026 2.399362 3.781582 3.564641 6 7 8 9 10 6 H 0.000000 7 C 2.735350 0.000000 8 C 4.020644 1.316326 0.000000 9 H 2.505197 1.076826 2.071935 0.000000 10 H 4.714118 2.091257 1.073226 2.413999 0.000000 11 H 4.624697 2.093890 1.075048 3.042694 1.824746 12 C 2.127504 3.226110 4.113152 3.450216 4.879996 13 C 3.230114 3.312542 3.794273 3.736888 4.495165 14 H 2.489787 4.187745 5.135099 4.239679 5.843327 15 H 4.112178 4.297207 4.654708 4.650996 5.240192 16 H 3.583012 2.796085 2.971323 3.446879 3.700989 11 12 13 14 15 11 H 0.000000 12 C 4.408027 0.000000 13 C 3.916324 1.315848 0.000000 14 H 5.477557 1.077155 2.064004 0.000000 15 H 4.736360 2.083443 1.073651 2.389394 0.000000 16 H 2.938084 2.097273 1.070749 3.037850 1.821551 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 -0.455883 -0.930321 0.504886 2 6 0 0.957142 -1.093853 -0.093354 3 1 0 -0.399968 -0.435263 1.467662 4 1 0 -0.851685 -1.928165 0.680536 5 1 0 1.511072 -1.803276 0.517034 6 1 0 0.871761 -1.546609 -1.078994 7 6 0 -1.412256 -0.198624 -0.409413 8 6 0 -2.286246 0.706153 -0.021815 9 1 0 -1.367513 -0.485175 -1.446448 10 1 0 -2.961436 1.172900 -0.713248 11 1 0 -2.364089 1.018196 1.004000 12 6 0 1.786956 0.166067 -0.209838 13 6 0 1.443077 1.380991 0.160519 14 1 0 2.764269 0.009029 -0.634645 15 1 0 2.119377 2.206902 0.045557 16 1 0 0.481475 1.608982 0.572641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999064 2.3982865 1.8685095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.9192914708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689160201 A.U. after 7 cycles Convg = 0.6528D-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 -0.000000009 0.000015157 0.000001546 2 6 -0.000005618 0.000003025 0.000001294 3 1 -0.000000369 -0.000002835 0.000000806 4 1 -0.000000509 -0.000004274 0.000001962 5 1 -0.000000910 -0.000001470 -0.000000183 6 1 0.000000143 -0.000001032 -0.000000553 7 6 0.000007191 -0.000010717 -0.000001522 8 6 -0.000002992 -0.000001237 0.000001506 9 1 -0.000002504 0.000002295 0.000000587 10 1 -0.000000524 0.000000888 -0.000000268 11 1 0.000000431 0.000000921 -0.000000811 12 6 0.000014202 -0.000007849 -0.000006455 13 6 -0.000012299 0.000001590 -0.000002763 14 1 -0.000002654 0.000004454 0.000002590 15 1 0.000001943 -0.000000289 0.000001385 16 1 0.000004478 0.000001371 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015157 RMS 0.000004643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009723 RMS 0.000002683 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.89D-08 DEPred=-1.66D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.62D-03 DXMaxT set to 5.38D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00225 0.00598 0.01694 0.01981 Eigenvalues --- 0.03145 0.03225 0.03288 0.03636 0.04515 Eigenvalues --- 0.05090 0.05427 0.05621 0.09506 0.10359 Eigenvalues --- 0.13398 0.13853 0.15604 0.15782 0.16006 Eigenvalues --- 0.16029 0.16073 0.16253 0.20273 0.21778 Eigenvalues --- 0.23063 0.27178 0.29379 0.32760 0.34819 Eigenvalues --- 0.35112 0.35368 0.35542 0.35553 0.36492 Eigenvalues --- 0.36706 0.36799 0.36854 0.36962 0.40810 Eigenvalues --- 0.63196 0.63721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.07620131D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11740 -0.06048 -0.13919 0.07179 0.01048 Iteration 1 RMS(Cart)= 0.00006516 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91611 0.00000 0.00001 -0.00001 0.00000 2.91611 R2 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R3 2.05555 0.00000 -0.00001 0.00000 -0.00001 2.05554 R4 2.85716 0.00001 0.00000 0.00002 0.00002 2.85718 R5 2.05511 0.00000 0.00000 0.00000 0.00000 2.05510 R6 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R7 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R8 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R11 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R12 2.48659 -0.00001 -0.00001 0.00000 -0.00001 2.48658 R13 2.03553 0.00000 0.00000 0.00000 0.00001 2.03553 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02342 0.00000 0.00001 0.00000 0.00001 2.02343 A1 1.92354 0.00000 0.00001 -0.00002 -0.00001 1.92353 A2 1.87400 0.00000 0.00000 0.00002 0.00002 1.87402 A3 1.97802 -0.00001 -0.00004 -0.00002 -0.00005 1.97797 A4 1.86950 0.00000 0.00002 0.00001 0.00003 1.86953 A5 1.92697 0.00000 0.00000 0.00000 0.00000 1.92697 A6 1.88749 0.00000 0.00001 0.00001 0.00002 1.88751 A7 1.89436 0.00000 0.00002 0.00001 0.00003 1.89438 A8 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A9 2.03060 -0.00001 -0.00001 -0.00002 -0.00002 2.03058 A10 1.85144 0.00000 -0.00001 0.00001 0.00001 1.85144 A11 1.88288 0.00000 0.00000 -0.00001 0.00000 1.88288 A12 1.89631 0.00000 -0.00001 0.00000 0.00000 1.89631 A13 2.18287 0.00000 0.00001 0.00001 0.00002 2.18289 A14 2.01231 -0.00001 -0.00002 -0.00001 -0.00003 2.01228 A15 2.08756 0.00000 0.00000 0.00000 0.00001 2.08757 A16 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A17 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A18 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A19 2.21907 0.00000 0.00002 0.00000 0.00002 2.21909 A20 1.98946 -0.00001 -0.00003 -0.00001 -0.00004 1.98943 A21 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 A22 2.11239 0.00000 0.00000 0.00001 0.00001 2.11239 A23 2.14079 0.00000 0.00001 0.00000 0.00001 2.14079 A24 2.02987 0.00000 -0.00001 -0.00001 -0.00001 2.02985 D1 1.18271 0.00000 0.00007 0.00000 0.00007 1.18278 D2 -3.09254 0.00000 0.00007 0.00002 0.00009 -3.09244 D3 -0.94368 0.00000 0.00006 0.00001 0.00007 -0.94361 D4 -0.84787 0.00000 0.00005 -0.00002 0.00003 -0.84784 D5 1.16007 0.00000 0.00005 0.00000 0.00005 1.16012 D6 -2.97426 0.00000 0.00003 0.00000 0.00003 -2.97423 D7 -2.93112 0.00000 0.00006 -0.00003 0.00003 -2.93109 D8 -0.92318 0.00000 0.00006 -0.00001 0.00005 -0.92313 D9 1.22568 0.00000 0.00004 -0.00002 0.00002 1.22570 D10 -2.42646 0.00000 0.00010 -0.00014 -0.00004 -2.42650 D11 0.74750 0.00000 0.00010 -0.00009 0.00001 0.74751 D12 -0.25897 0.00000 0.00009 -0.00018 -0.00009 -0.25906 D13 2.91499 0.00000 0.00009 -0.00013 -0.00004 2.91495 D14 1.78122 0.00000 0.00012 -0.00016 -0.00004 1.78118 D15 -1.32800 0.00000 0.00012 -0.00011 0.00001 -1.32799 D16 0.01855 0.00000 -0.00007 -0.00007 -0.00013 0.01841 D17 -3.13840 0.00000 -0.00013 -0.00006 -0.00019 -3.13859 D18 -2.11388 0.00000 -0.00009 -0.00006 -0.00015 -2.11403 D19 1.01235 0.00000 -0.00016 -0.00005 -0.00021 1.01215 D20 2.16941 0.00000 -0.00008 -0.00007 -0.00016 2.16925 D21 -0.98755 0.00000 -0.00015 -0.00006 -0.00021 -0.98776 D22 -3.10934 0.00000 0.00000 0.00005 0.00004 -3.10930 D23 0.03156 0.00000 -0.00001 0.00001 -0.00001 0.03155 D24 -0.00141 0.00000 -0.00001 0.00000 -0.00001 -0.00142 D25 3.13949 0.00000 -0.00002 -0.00004 -0.00006 3.13943 D26 3.12458 0.00000 -0.00008 0.00004 -0.00004 3.12455 D27 -0.03613 0.00000 0.00001 0.00001 0.00002 -0.03611 D28 -0.00099 0.00000 -0.00001 0.00003 0.00002 -0.00096 D29 3.12149 0.00000 0.00008 0.00000 0.00008 3.12157 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.627218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5119 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,6) 1.088 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0732 -DE/DX = 0.0 ! ! R11 R(8,11) 1.075 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0737 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3723 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.3322 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.1146 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.4073 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.1453 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.5387 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.8713 -DE/DX = 0.0 ! ! A9 A(1,2,12) 116.3449 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.0796 -DE/DX = 0.0 ! ! A11 A(5,2,12) 107.8812 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.6505 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0691 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.2968 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6085 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7988 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.908 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2932 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.1431 -DE/DX = 0.0 ! ! A20 A(2,12,14) 113.9879 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8633 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.0308 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.658 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3028 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 67.7643 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.1892 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -54.0689 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -48.5793 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 66.4671 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -170.4125 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -167.9407 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -52.8942 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 70.2261 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -139.0261 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 42.8286 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -14.8379 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 167.0168 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 102.0566 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -76.0887 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 1.0628 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -179.8173 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -121.1165 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 58.0034 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 124.2978 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -56.5822 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -178.1523 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.8083 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.081 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8797 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.0255 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -2.0701 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0565 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764241 1.034433 -0.191745 2 6 0 -0.445371 0.507963 0.608843 3 1 0 1.614810 1.176729 0.465089 4 1 0 0.494144 2.013064 -0.582300 5 1 0 -0.782270 1.292611 1.282282 6 1 0 -1.269459 0.325769 -0.077779 7 6 0 1.141214 0.149557 -1.358304 8 6 0 2.372823 -0.151303 -1.712333 9 1 0 0.314614 -0.222581 -1.939509 10 1 0 2.581549 -0.762655 -2.569360 11 1 0 3.225063 0.201679 -1.160230 12 6 0 -0.214514 -0.741734 1.430134 13 6 0 0.908553 -1.416636 1.551308 14 1 0 -1.083729 -1.077339 1.970594 15 1 0 0.966269 -2.287384 2.176763 16 1 0 1.803432 -1.147946 1.028334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543137 0.000000 3 H 1.084042 2.170774 0.000000 4 H 1.087753 2.137017 1.747104 0.000000 5 H 2.152001 1.087517 2.535197 2.371698 0.000000 6 H 2.156647 1.088009 3.055788 2.492349 1.738361 7 C 1.511943 2.552523 2.145725 2.119797 3.461077 8 C 2.511114 3.710082 2.660718 3.080729 4.583363 9 H 2.199302 2.757784 3.070940 2.621519 3.725439 10 H 3.490729 4.569211 3.728763 4.001286 5.511311 11 H 2.772559 4.086014 2.487026 3.327617 4.818165 12 C 2.596771 1.513128 2.821035 3.484394 2.117254 13 C 3.011112 2.534844 2.899002 4.060402 3.204883 14 H 3.542638 2.185189 3.824850 4.307847 2.486225 15 H 4.084741 3.502152 3.917973 5.131197 4.083362 16 H 2.707635 2.824026 2.399362 3.781582 3.564641 6 7 8 9 10 6 H 0.000000 7 C 2.735350 0.000000 8 C 4.020644 1.316326 0.000000 9 H 2.505197 1.076826 2.071935 0.000000 10 H 4.714118 2.091257 1.073226 2.413999 0.000000 11 H 4.624697 2.093890 1.075048 3.042694 1.824746 12 C 2.127504 3.226110 4.113152 3.450216 4.879996 13 C 3.230114 3.312542 3.794273 3.736888 4.495165 14 H 2.489787 4.187745 5.135099 4.239679 5.843327 15 H 4.112178 4.297207 4.654708 4.650996 5.240192 16 H 3.583012 2.796085 2.971323 3.446879 3.700989 11 12 13 14 15 11 H 0.000000 12 C 4.408027 0.000000 13 C 3.916324 1.315848 0.000000 14 H 5.477557 1.077155 2.064004 0.000000 15 H 4.736360 2.083443 1.073651 2.389394 0.000000 16 H 2.938084 2.097273 1.070749 3.037850 1.821551 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 -0.455883 -0.930321 0.504886 2 6 0 0.957142 -1.093853 -0.093354 3 1 0 -0.399968 -0.435263 1.467662 4 1 0 -0.851685 -1.928165 0.680536 5 1 0 1.511072 -1.803276 0.517034 6 1 0 0.871761 -1.546609 -1.078994 7 6 0 -1.412256 -0.198624 -0.409413 8 6 0 -2.286246 0.706153 -0.021815 9 1 0 -1.367513 -0.485175 -1.446448 10 1 0 -2.961436 1.172900 -0.713248 11 1 0 -2.364089 1.018196 1.004000 12 6 0 1.786956 0.166067 -0.209838 13 6 0 1.443077 1.380991 0.160519 14 1 0 2.764269 0.009029 -0.634645 15 1 0 2.119377 2.206902 0.045557 16 1 0 0.481475 1.608982 0.572641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999064 2.3982865 1.8685095 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54386 -0.48577 -0.47726 Alpha occ. eigenvalues -- -0.46970 -0.36522 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29063 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52383 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09457 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23742 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41213 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48263 1.57861 1.63413 1.67194 Alpha virt. eigenvalues -- 1.73036 1.77555 2.02162 2.05144 2.26907 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445802 0.254143 0.390946 0.388918 -0.040389 -0.043154 2 C 0.254143 5.439342 -0.039262 -0.046789 0.388650 0.382865 3 H 0.390946 -0.039262 0.491474 -0.023220 -0.001615 0.003138 4 H 0.388918 -0.046789 -0.023220 0.501127 -0.002449 -0.000899 5 H -0.040389 0.388650 -0.001615 -0.002449 0.507681 -0.029126 6 H -0.043154 0.382865 0.003138 -0.000899 -0.029126 0.519207 7 C 0.264605 -0.084685 -0.049047 -0.050419 0.003671 -0.002433 8 C -0.079101 0.001826 0.001949 -0.000594 -0.000045 0.000102 9 H -0.040459 -0.000976 0.002112 0.000518 -0.000016 0.002456 10 H 0.002574 -0.000067 0.000043 -0.000071 0.000000 0.000000 11 H -0.001588 0.000025 0.002022 0.000127 0.000000 0.000003 12 C -0.071121 0.263890 -0.001168 0.003430 -0.050229 -0.049250 13 C -0.002009 -0.069265 0.001616 -0.000061 0.000785 0.001096 14 H 0.002197 -0.042544 0.000004 -0.000030 -0.000553 -0.000601 15 H -0.000002 0.002569 -0.000025 0.000000 -0.000055 -0.000053 16 H -0.001658 -0.003630 0.000411 0.000124 0.000054 0.000062 7 8 9 10 11 12 1 C 0.264605 -0.079101 -0.040459 0.002574 -0.001588 -0.071121 2 C -0.084685 0.001826 -0.000976 -0.000067 0.000025 0.263890 3 H -0.049047 0.001949 0.002112 0.000043 0.002022 -0.001168 4 H -0.050419 -0.000594 0.000518 -0.000071 0.000127 0.003430 5 H 0.003671 -0.000045 -0.000016 0.000000 0.000000 -0.050229 6 H -0.002433 0.000102 0.002456 0.000000 0.000003 -0.049250 7 C 5.271397 0.546557 0.398272 -0.050905 -0.055824 0.004361 8 C 0.546557 5.197730 -0.039814 0.396762 0.400340 0.000093 9 H 0.398272 -0.039814 0.456235 -0.002192 0.002297 0.000289 10 H -0.050905 0.396762 -0.002192 0.465351 -0.021718 0.000000 11 H -0.055824 0.400340 0.002297 -0.021718 0.472052 -0.000004 12 C 0.004361 0.000093 0.000289 0.000000 -0.000004 5.253999 13 C -0.003294 -0.001602 -0.000007 0.000009 -0.000025 0.547554 14 H -0.000058 0.000000 -0.000009 0.000000 0.000000 0.404302 15 H 0.000031 0.000015 0.000000 0.000000 0.000000 -0.052784 16 H 0.001550 0.002509 0.000087 0.000011 0.000276 -0.048626 13 14 15 16 1 C -0.002009 0.002197 -0.000002 -0.001658 2 C -0.069265 -0.042544 0.002569 -0.003630 3 H 0.001616 0.000004 -0.000025 0.000411 4 H -0.000061 -0.000030 0.000000 0.000124 5 H 0.000785 -0.000553 -0.000055 0.000054 6 H 0.001096 -0.000601 -0.000053 0.000062 7 C -0.003294 -0.000058 0.000031 0.001550 8 C -0.001602 0.000000 0.000015 0.002509 9 H -0.000007 -0.000009 0.000000 0.000087 10 H 0.000009 0.000000 0.000000 0.000011 11 H -0.000025 0.000000 0.000000 0.000276 12 C 0.547554 0.404302 -0.052784 -0.048626 13 C 5.207963 -0.045006 0.396976 0.394869 14 H -0.045006 0.466368 -0.002798 0.002184 15 H 0.396976 -0.002798 0.469745 -0.021075 16 H 0.394869 0.002184 -0.021075 0.450782 Mulliken atomic charges: 1 1 C -0.469703 2 C -0.446094 3 H 0.220623 4 H 0.230287 5 H 0.223634 6 H 0.216589 7 C -0.193776 8 C -0.426728 9 H 0.221208 10 H 0.210202 11 H 0.202018 12 C -0.204736 13 C -0.429599 14 H 0.216546 15 H 0.207459 16 H 0.222069 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018793 2 C -0.005871 7 C 0.027433 8 C -0.014509 12 C 0.011811 13 C -0.000071 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0987 YY= -37.8972 ZZ= -38.9859 XY= -1.4897 XZ= -0.7030 YZ= 0.9619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4381 YY= 0.7634 ZZ= -0.3253 XY= -1.4897 XZ= -0.7030 YZ= 0.9619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2942 YYY= 0.1514 ZZZ= -0.6330 XYY= 1.6970 XXY= 5.1658 XXZ= -4.5784 XZZ= -4.3000 YZZ= -1.6716 YYZ= 1.5567 XYZ= -0.5762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4815 YYYY= -260.9159 ZZZZ= -88.6442 XXXY= -16.2466 XXXZ= -5.1127 YYYX= 5.9769 YYYZ= 0.4068 ZZZX= -0.1253 ZZZY= 3.3082 XXYY= -137.9814 XXZZ= -116.5536 YYZZ= -60.3659 XXYZ= -2.5647 YYXZ= 0.1669 ZZXY= -5.1091 N-N= 2.209192914708D+02 E-N=-9.800676503930D+02 KE= 2.312718738173D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Gauche 6 optimisation||0,1|C,0.7642409021,1.03 44325571,-0.1917448019|C,-0.4453711704,0.5079631618,0.6088429482|H,1.6 148097321,1.1767291012,0.4650889988|H,0.4941438637,2.01306444,-0.58230 01227|H,-0.7822703057,1.2926107217,1.2822819929|H,-1.2694587902,0.3257 691397,-0.0777786421|C,1.1412141164,0.1495574933,-1.3583038092|C,2.372 8225731,-0.1513028672,-1.7123329533|H,0.3146136367,-0.222581371,-1.939 5090495|H,2.5815494206,-0.762655231,-2.5693595398|H,3.225062545,0.2016 792198,-1.1602296525|C,-0.2145138511,-0.7417337428,1.4301343023|C,0.90 85533028,-1.4166360187,1.5513079559|H,-1.0837286613,-1.0773393919,1.97 05944218|H,0.9662687387,-2.2873837224,2.1767632567|H,1.8034317274,-1.1 479460695,1.0283342745||Version=IA32W-G09RevB.01|State=1-A|HF=-231.689 1602|RMSD=6.528e-009|RMSF=4.643e-006|Dipole=-0.1539343,0.1441566,0.001 4757|Quadrupole=1.5568018,-0.6414678,-0.9153341,-0.5842159,-0.1295694, 0.2451058|PG=C01 [X(C6H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 17:59:20 2011.