Entering Link 1 = C:\G09W\l1.exe PID= 4904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_OMe_AM1_opt_freq .chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------------------------------- Cis-butadiene OMe AM1 optimisation frequency -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.23182 2.45728 -0.17808 H -2.07273 2.78856 -0.7508 C -0.82811 1.11659 -0.23722 H -1.48378 0.37811 -0.64911 C -0.53415 3.36409 0.63118 H 0.4738 3.15494 0.92304 C 0.43432 0.74311 0.24308 H 1.19735 1.4819 0.37299 O 0.70276 -0.62534 0.55959 O -1.16933 4.56891 1.06689 C -0.50512 -1.26216 0.98429 H -1.16433 -1.37018 0.14842 H -0.27727 -2.22741 1.3859 H -0.97757 -0.66541 1.73634 C -2.57692 4.34836 1.18919 H -3.02732 5.18405 1.6828 H -3.00616 4.23541 0.2156 H -2.7505 3.46058 1.7607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,5) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 1.4014 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,10) 1.43 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.43 estimate D2E/DX2 ! ! R10 R(9,11) 1.43 estimate D2E/DX2 ! ! R11 R(10,15) 1.43 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! R16 R(15,17) 1.07 estimate D2E/DX2 ! ! R17 R(15,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(1,5,10) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,7,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,7,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A13 A(7,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(5,10,15) 109.4712 estimate D2E/DX2 ! ! A15 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A16 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(9,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A19 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A20 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A21 A(10,15,16) 109.4712 estimate D2E/DX2 ! ! A22 A(10,15,17) 109.4712 estimate D2E/DX2 ! ! A23 A(10,15,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A25 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A26 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -15.1501 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 164.85 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 164.8499 estimate D2E/DX2 ! ! D4 D(5,1,3,7) -15.15 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -158.3 estimate D2E/DX2 ! ! D6 D(2,1,5,10) 21.7 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 21.7 estimate D2E/DX2 ! ! D8 D(3,1,5,10) -158.3 estimate D2E/DX2 ! ! D9 D(1,3,7,8) -18.74 estimate D2E/DX2 ! ! D10 D(1,3,7,9) 161.26 estimate D2E/DX2 ! ! D11 D(4,3,7,8) 161.2601 estimate D2E/DX2 ! ! D12 D(4,3,7,9) -18.7399 estimate D2E/DX2 ! ! D13 D(1,5,10,15) 30.0 estimate D2E/DX2 ! ! D14 D(6,5,10,15) -150.0 estimate D2E/DX2 ! ! D15 D(3,7,9,11) -30.0 estimate D2E/DX2 ! ! D16 D(8,7,9,11) 150.0 estimate D2E/DX2 ! ! D17 D(7,9,11,12) 70.0657 estimate D2E/DX2 ! ! D18 D(7,9,11,13) -169.9343 estimate D2E/DX2 ! ! D19 D(7,9,11,14) -49.9343 estimate D2E/DX2 ! ! D20 D(5,10,15,16) 169.663 estimate D2E/DX2 ! ! D21 D(5,10,15,17) -70.337 estimate D2E/DX2 ! ! D22 D(5,10,15,18) 49.663 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231815 2.457281 -0.178078 2 1 0 -2.072731 2.788562 -0.750803 3 6 0 -0.828114 1.116591 -0.237223 4 1 0 -1.483776 0.378106 -0.649106 5 6 0 -0.534152 3.364087 0.631176 6 1 0 0.473805 3.154941 0.923036 7 6 0 0.434319 0.743109 0.243085 8 1 0 1.197353 1.481895 0.372986 9 8 0 0.702760 -0.625344 0.559588 10 8 0 -1.169332 4.568911 1.066888 11 6 0 -0.505124 -1.262164 0.984294 12 1 0 -1.164331 -1.370179 0.148424 13 1 0 -0.277272 -2.227407 1.385904 14 1 0 -0.977571 -0.665408 1.736342 15 6 0 -2.576918 4.348357 1.189195 16 1 0 -3.027318 5.184055 1.682804 17 1 0 -3.006163 4.235410 0.215597 18 1 0 -2.750500 3.460578 1.760699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 2.483446 1.070000 0.000000 5 C 1.401400 2.146700 2.427296 3.384817 0.000000 6 H 2.146700 3.069334 2.682548 3.743603 1.070000 7 C 2.427296 3.384817 1.401400 2.146700 2.821006 8 H 2.675053 3.696448 2.146700 3.074325 2.570489 9 O 3.713396 4.590777 2.452106 2.692359 4.177396 10 O 2.452106 2.699958 3.706163 4.539422 1.430000 11 C 3.964021 4.677214 2.693493 2.513214 4.639799 12 H 3.841954 4.350739 2.538857 1.947974 4.800359 13 H 5.030258 5.740133 3.757697 3.519320 5.648044 14 H 3.671625 4.394903 2.663234 2.652457 4.201766 15 C 2.693493 2.539834 3.941737 4.509679 2.335180 16 H 3.757926 3.545711 5.006721 5.560347 3.260994 17 H 2.542643 1.974486 3.830923 4.236056 2.653818 18 H 2.659298 2.686749 3.630638 4.112588 2.489445 6 7 8 9 10 6 H 0.000000 7 C 2.506158 0.000000 8 H 1.903985 1.070000 0.000000 9 O 3.804612 1.430000 2.172533 0.000000 10 O 2.172533 4.229315 3.951248 5.544580 0.000000 11 C 4.524696 2.335180 3.286638 1.430000 5.869363 12 H 4.874447 2.651534 3.709759 2.051796 6.009691 13 H 5.454176 3.261344 4.118184 2.051796 6.862031 14 H 4.166896 2.491419 3.346631 2.051796 5.280438 15 C 3.286638 4.791710 4.809150 5.990860 1.430000 16 H 4.117330 5.811860 5.767967 6.994584 2.051796 17 H 3.711880 4.902431 5.027540 6.123836 2.051796 18 H 3.345330 4.453186 4.628874 5.482922 2.051796 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 C 5.984335 5.981661 6.969056 5.291042 0.000000 16 H 6.957235 6.984485 7.910794 6.198430 1.070000 17 H 6.088466 5.900804 7.112276 5.517777 1.070000 18 H 5.286664 5.334003 6.213735 4.490839 1.070000 16 17 18 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.709968 0.090612 0.819450 2 1 0 -1.275112 0.674088 1.515918 3 6 0 0.688448 0.180415 0.802449 4 1 0 1.178600 0.990828 1.300325 5 6 0 -1.368205 -0.763382 -0.075726 6 1 0 -0.841801 -1.583047 -0.518386 7 6 0 1.444903 -0.791197 0.133368 8 1 0 1.009455 -1.739836 -0.101936 9 8 0 2.798751 -0.514830 -0.234895 10 8 0 -2.743387 -0.539364 -0.397580 11 6 0 2.949693 0.885952 -0.479696 12 1 0 2.875266 1.419630 0.444722 13 1 0 3.906709 1.069713 -0.921569 14 1 0 2.180045 1.216651 -1.145414 15 6 0 -3.032139 0.858364 -0.308816 16 1 0 -4.001484 1.049110 -0.719773 17 1 0 -3.013616 1.161944 0.717047 18 1 0 -2.297375 1.409890 -0.857306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6229556 0.8212407 0.7876772 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5404728608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 Simple Huckel Guess. 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.369942915451E-01 A.U. after 14 cycles Convg = 0.2750D-08 -V/T = 0.9988 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.45366 -1.43130 -1.28425 -1.05963 -1.04714 Alpha occ. eigenvalues -- -1.01929 -0.87548 -0.72930 -0.68988 -0.63021 Alpha occ. eigenvalues -- -0.62307 -0.59996 -0.59718 -0.57147 -0.52868 Alpha occ. eigenvalues -- -0.51141 -0.48457 -0.47322 -0.46672 -0.45074 Alpha occ. eigenvalues -- -0.42964 -0.39825 -0.30511 Alpha virt. eigenvalues -- -0.00711 0.05880 0.09508 0.10042 0.14553 Alpha virt. eigenvalues -- 0.14670 0.15054 0.15437 0.15663 0.15743 Alpha virt. eigenvalues -- 0.15831 0.16444 0.17229 0.17237 0.19014 Alpha virt. eigenvalues -- 0.19240 0.19774 0.21290 0.22300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210805 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860843 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206413 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.037222 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836548 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.042261 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836159 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.214845 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.215357 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.937950 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902232 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.931863 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067484 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902355 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.937854 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.931517 Mulliken atomic charges: 1 1 C -0.210805 2 H 0.139157 3 C -0.206413 4 H 0.140435 5 C -0.037222 6 H 0.163452 7 C -0.042261 8 H 0.163841 9 O -0.214845 10 O -0.215357 11 C -0.068727 12 H 0.062050 13 H 0.097768 14 H 0.068137 15 C -0.067484 16 H 0.097645 17 H 0.062146 18 H 0.068483 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071647 3 C -0.065978 5 C 0.126230 7 C 0.121580 9 O -0.214845 10 O -0.215357 11 C 0.159227 15 C 0.160791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1339 Y= 2.1102 Z= -0.1152 Tot= 2.1176 N-N= 2.315404728608D+02 E-N=-3.995560074877D+02 KE=-3.027855238466D+01 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 0.036795106 0.060043812 0.035878675 2 1 -0.020937562 0.001717356 -0.006637291 3 6 0.077787773 -0.027701524 0.017088293 4 1 -0.017063345 -0.011525823 -0.004733328 5 6 -0.070312893 -0.000188505 -0.028804391 6 1 0.012224704 0.014283703 0.017209298 7 6 -0.063806467 -0.040012424 -0.015542589 8 1 0.022568768 -0.005153842 0.008644752 9 8 0.000458593 0.049415037 -0.011058456 10 8 0.031540775 -0.037208284 -0.013893825 11 6 0.019923607 0.010055720 -0.007909434 12 1 -0.022980459 -0.008059871 -0.029429276 13 1 0.017845277 -0.029983703 0.010833429 14 1 -0.017461047 0.020509765 0.027941564 15 6 0.022970877 0.003890786 -0.003415875 16 1 -0.005048544 0.032183305 0.016595728 17 1 -0.017207101 -0.000665557 -0.034088025 18 1 -0.007298061 -0.031599950 0.021320752 ------------------------------------------------------------------- Cartesian Forces: Max 0.077787773 RMS 0.027918486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045768923 RMS 0.021011575 Search for a local minimum. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01295 0.01295 0.01295 0.01295 0.01812 Eigenvalues --- 0.01812 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.10344 0.10344 0.10344 0.10344 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.25000 Eigenvalues --- 0.25000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.40989 0.40989 0.40989 Eigenvalues --- 0.45389 0.45389 0.45389 RFO step: Lambda=-7.66496092D-02 EMin= 1.29493776D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.19070164 RMS(Int)= 0.00694514 Iteration 2 RMS(Cart)= 0.01605828 RMS(Int)= 0.00029584 Iteration 3 RMS(Cart)= 0.00014896 RMS(Int)= 0.00028609 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02054 0.00000 0.03067 0.03067 2.05268 R2 2.64826 0.04577 0.00000 0.05784 0.05784 2.70610 R3 2.64826 -0.04347 0.00000 -0.05493 -0.05493 2.59334 R4 2.02201 0.02023 0.00000 0.03021 0.03021 2.05222 R5 2.64826 -0.04394 0.00000 -0.05553 -0.05553 2.59273 R6 2.02201 0.01342 0.00000 0.02004 0.02004 2.04204 R7 2.70231 -0.04333 0.00000 -0.05971 -0.05971 2.64260 R8 2.02201 0.01359 0.00000 0.02029 0.02029 2.04229 R9 2.70231 -0.04268 0.00000 -0.05881 -0.05881 2.64350 R10 2.70231 0.00601 0.00000 0.00829 0.00829 2.71060 R11 2.70231 0.00593 0.00000 0.00817 0.00817 2.71048 R12 2.02201 0.03796 0.00000 0.05669 0.05669 2.07870 R13 2.02201 0.03491 0.00000 0.05214 0.05214 2.07415 R14 2.02201 0.03879 0.00000 0.05792 0.05792 2.07993 R15 2.02201 0.03492 0.00000 0.05214 0.05214 2.07415 R16 2.02201 0.03799 0.00000 0.05673 0.05673 2.07874 R17 2.02201 0.03879 0.00000 0.05793 0.05793 2.07993 A1 2.09440 -0.01523 0.00000 -0.03635 -0.03636 2.05804 A2 2.09440 -0.00852 0.00000 -0.01734 -0.01734 2.07706 A3 2.09440 0.02376 0.00000 0.05369 0.05369 2.14808 A4 2.09440 -0.01677 0.00000 -0.04044 -0.04046 2.05393 A5 2.09440 0.02465 0.00000 0.05571 0.05568 2.15008 A6 2.09440 -0.00788 0.00000 -0.01527 -0.01529 2.07910 A7 2.09440 0.01200 0.00000 0.03953 0.03933 2.13372 A8 2.09440 0.01933 0.00000 0.04368 0.04349 2.13789 A9 2.09440 -0.03133 0.00000 -0.08322 -0.08339 2.01101 A10 2.09440 0.00998 0.00000 0.03451 0.03426 2.12865 A11 2.09440 0.02178 0.00000 0.04922 0.04899 2.14339 A12 2.09440 -0.03176 0.00000 -0.08373 -0.08394 2.01046 A13 1.91063 0.04114 0.00000 0.08444 0.08444 1.99508 A14 1.91063 0.03895 0.00000 0.07994 0.07994 1.99057 A15 1.91063 0.00559 0.00000 0.01691 0.01667 1.92730 A16 1.91063 -0.01893 0.00000 -0.05644 -0.05652 1.85411 A17 1.91063 0.00525 0.00000 0.01659 0.01637 1.92700 A18 1.91063 0.00182 0.00000 0.00172 0.00161 1.91225 A19 1.91063 0.00246 0.00000 0.01259 0.01221 1.92285 A20 1.91063 0.00381 0.00000 0.00863 0.00858 1.91921 A21 1.91063 -0.01892 0.00000 -0.05633 -0.05641 1.85422 A22 1.91063 0.00537 0.00000 0.01628 0.01604 1.92668 A23 1.91063 0.00518 0.00000 0.01635 0.01614 1.92677 A24 1.91063 0.00208 0.00000 0.00256 0.00245 1.91308 A25 1.91063 0.00389 0.00000 0.00890 0.00884 1.91947 A26 1.91063 0.00240 0.00000 0.01225 0.01189 1.92253 D1 -0.26442 0.00014 0.00000 0.00097 0.00092 -0.26350 D2 2.87718 -0.00174 0.00000 -0.01196 -0.01192 2.86525 D3 2.87717 -0.00014 0.00000 -0.00095 -0.00099 2.87618 D4 -0.26442 -0.00202 0.00000 -0.01388 -0.01383 -0.27825 D5 -2.76286 -0.00452 0.00000 -0.03063 -0.03024 -2.79310 D6 0.37874 -0.00977 0.00000 -0.06775 -0.06815 0.31059 D7 0.37874 -0.00424 0.00000 -0.02871 -0.02831 0.35042 D8 -2.76286 -0.00949 0.00000 -0.06583 -0.06622 -2.82907 D9 -0.32707 0.00267 0.00000 0.01782 0.01745 -0.30963 D10 2.81452 0.00847 0.00000 0.05885 0.05931 2.87383 D11 2.81452 0.00079 0.00000 0.00489 0.00443 2.81895 D12 -0.32707 0.00659 0.00000 0.04592 0.04629 -0.28079 D13 0.52360 0.00214 0.00000 0.01497 0.01412 0.53772 D14 -2.61799 -0.00310 0.00000 -0.02216 -0.02131 -2.63931 D15 -0.52360 -0.00286 0.00000 -0.02019 -0.01930 -0.54289 D16 2.61799 0.00294 0.00000 0.02084 0.01995 2.63794 D17 1.22288 0.00691 0.00000 0.03215 0.03236 1.25524 D18 -2.96591 0.00097 0.00000 0.01005 0.01009 -2.95583 D19 -0.87152 -0.00274 0.00000 -0.00378 -0.00402 -0.87554 D20 2.96118 -0.00084 0.00000 -0.00890 -0.00894 2.95224 D21 -1.22761 -0.00659 0.00000 -0.03030 -0.03049 -1.25810 D22 0.86678 0.00281 0.00000 0.00469 0.00492 0.87170 Item Value Threshold Converged? Maximum Force 0.045769 0.000450 NO RMS Force 0.021012 0.000300 NO Maximum Displacement 0.598692 0.001800 NO RMS Displacement 0.202427 0.001200 NO Predicted change in Energy=-3.839752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240324 2.468258 -0.103368 2 1 0 -2.103747 2.763171 -0.692796 3 6 0 -0.821192 1.100404 -0.166171 4 1 0 -1.515083 0.378955 -0.587359 5 6 0 -0.604743 3.411857 0.664069 6 1 0 0.409756 3.283206 1.013276 7 6 0 0.408987 0.671308 0.263897 8 1 0 1.233257 1.354264 0.412696 9 8 0 0.703699 -0.676694 0.493899 10 8 0 -1.205553 4.625544 1.012662 11 6 0 -0.415262 -1.459102 0.933473 12 1 0 -1.122531 -1.616399 0.105810 13 1 0 -0.006303 -2.425219 1.256082 14 1 0 -0.921567 -0.964963 1.776631 15 6 0 -2.631927 4.554743 1.145793 16 1 0 -2.944581 5.500869 1.606014 17 1 0 -3.104382 4.450860 0.157844 18 1 0 -2.915383 3.710321 1.792356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086231 0.000000 3 C 1.432006 2.164966 0.000000 4 H 2.162158 2.458074 1.085989 0.000000 5 C 1.372334 2.123414 2.465556 3.404891 0.000000 6 H 2.152625 3.082014 2.769648 3.834280 1.080604 7 C 2.466605 3.406609 1.372014 2.124183 2.949304 8 H 2.761505 3.787179 2.149486 3.082970 2.770401 9 O 3.745221 4.595940 2.432912 2.684494 4.296187 10 O 2.429118 2.680256 3.736843 4.548559 1.398401 11 C 4.144867 4.829422 2.815149 2.626973 4.882081 12 H 4.091706 4.558639 2.746962 2.148492 5.085579 13 H 5.226570 5.925942 3.888041 3.679413 5.897462 14 H 3.927215 4.625431 2.837305 2.783313 4.527110 15 C 2.801852 2.620899 4.114908 4.657076 2.376493 16 H 3.875978 3.672399 5.197453 5.752247 3.275069 17 H 2.733798 2.138493 4.067370 4.434141 2.753904 18 H 2.818211 2.780617 3.877259 4.326880 2.588662 6 7 8 9 10 6 H 0.000000 7 C 2.717274 0.000000 8 H 2.181666 1.080736 0.000000 9 O 4.004617 1.398880 2.100432 0.000000 10 O 2.100261 4.336285 4.124200 5.659336 0.000000 11 C 4.814198 2.380413 3.302097 1.434386 6.136265 12 H 5.213207 2.757562 3.803782 2.090162 6.308021 13 H 5.728714 3.278014 4.065993 2.035280 7.156166 14 H 4.516865 2.595405 3.447086 2.090452 5.649608 15 C 3.299424 5.010585 5.071503 6.238533 1.434322 16 H 4.064597 6.030950 6.006053 7.260098 2.035309 17 H 3.800571 5.161397 5.335631 6.395797 2.089684 18 H 3.441794 4.756388 4.966456 5.833494 2.090234 11 12 13 14 15 11 C 0.000000 12 H 1.099999 0.000000 13 H 1.097591 1.795349 0.000000 14 H 1.100651 1.804549 1.800285 0.000000 15 C 6.412878 6.437611 7.458279 5.812955 0.000000 16 H 7.435789 7.498398 8.460425 6.777070 1.097593 17 H 6.539159 6.382951 7.621330 6.059397 1.100022 18 H 5.806136 5.867939 6.811401 5.082700 1.100654 16 17 18 16 H 0.000000 17 H 1.795898 0.000000 18 H 1.800454 1.804369 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.727237 0.131364 0.734126 2 1 0 -1.265450 0.778769 1.420487 3 6 0 0.702335 0.213056 0.717019 4 1 0 1.164230 1.073313 1.192397 5 6 0 -1.438470 -0.720209 -0.073507 6 1 0 -0.989143 -1.588794 -0.533257 7 6 0 1.502549 -0.744091 0.146100 8 1 0 1.138352 -1.737611 -0.073599 9 8 0 2.852690 -0.526285 -0.148088 10 8 0 -2.803831 -0.552211 -0.324692 11 6 0 3.172356 0.831120 -0.483837 12 1 0 3.126117 1.469040 0.411103 13 1 0 4.198620 0.817446 -0.872813 14 1 0 2.483288 1.208292 -1.254784 15 6 0 -3.238003 0.814677 -0.304871 16 1 0 -4.260137 0.817888 -0.704799 17 1 0 -3.243422 1.200189 0.725371 18 1 0 -2.584512 1.433935 -0.938043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1700485 0.7559827 0.7258800 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8803168835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.719119620899E-01 A.U. after 13 cycles Convg = 0.3915D-08 -V/T = 0.9976 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 0.021006065 0.022118029 0.014809310 2 1 -0.013144902 -0.001895544 -0.000481158 3 6 0.037136311 -0.005753685 0.005998788 4 1 -0.011102133 -0.005562462 0.001207139 5 6 -0.039300138 -0.007095192 -0.017190358 6 1 0.008022354 0.007161782 0.011661839 7 6 -0.039743500 -0.017434977 -0.006942109 8 1 0.013923499 -0.001740587 0.007175103 9 8 -0.001436510 0.019603279 -0.002888644 10 8 0.011096433 -0.015225144 -0.004375437 11 6 0.007404622 0.012046515 -0.006500517 12 1 -0.007313288 -0.001146203 -0.010082472 13 1 0.010365150 -0.010337166 0.002713918 14 1 -0.005376256 0.006415207 0.008621265 15 6 0.013693056 -0.003857710 -0.004528286 16 1 0.001476942 0.013571637 0.005881540 17 1 -0.004424411 -0.001017328 -0.011635310 18 1 -0.002283295 -0.009850451 0.006555390 ------------------------------------------------------------------- Cartesian Forces: Max 0.039743500 RMS 0.013285240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026184980 RMS 0.009155785 Search for a local minimum. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.49D-02 DEPred=-3.84D-02 R= 9.09D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9697D-01 Trust test= 9.09D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01295 0.01295 0.01301 0.01838 Eigenvalues --- 0.01862 0.02008 0.02070 0.02070 0.02070 Eigenvalues --- 0.02087 0.10178 0.10328 0.10643 0.10646 Eigenvalues --- 0.15131 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16168 Eigenvalues --- 0.21875 0.22000 0.22002 0.22711 0.24993 Eigenvalues --- 0.29006 0.33528 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37962 0.39974 0.40989 0.40989 0.42785 Eigenvalues --- 0.44307 0.45389 0.53250 RFO step: Lambda=-2.58567106D-02 EMin= 1.28684349D-02 Quartic linear search produced a step of 0.76287. Iteration 1 RMS(Cart)= 0.33420805 RMS(Int)= 0.02402392 Iteration 2 RMS(Cart)= 0.07262797 RMS(Int)= 0.00149560 Iteration 3 RMS(Cart)= 0.00269785 RMS(Int)= 0.00104856 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00104856 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 0.01020 0.02340 0.01752 0.04092 2.09360 R2 2.70610 0.00489 0.04412 -0.03109 0.01303 2.71913 R3 2.59334 -0.02427 -0.04190 -0.03980 -0.08170 2.51163 R4 2.05222 0.01032 0.02305 0.01844 0.04149 2.09371 R5 2.59273 -0.02468 -0.04236 -0.04075 -0.08311 2.50962 R6 2.04204 0.01045 0.01529 0.02757 0.04286 2.08490 R7 2.64260 -0.02464 -0.04555 -0.04568 -0.09124 2.55136 R8 2.04229 0.01051 0.01548 0.02762 0.04309 2.08539 R9 2.64350 -0.02618 -0.04486 -0.05246 -0.09732 2.54618 R10 2.71060 -0.00938 0.00632 -0.04345 -0.03713 2.67347 R11 2.71048 -0.00870 0.00623 -0.04073 -0.03450 2.67598 R12 2.07870 0.01245 0.04325 0.00517 0.04842 2.12712 R13 2.07415 0.01376 0.03978 0.01458 0.05435 2.12850 R14 2.07993 0.01196 0.04419 0.00203 0.04621 2.12614 R15 2.07415 0.01374 0.03978 0.01451 0.05429 2.12844 R16 2.07874 0.01245 0.04328 0.00511 0.04839 2.12713 R17 2.07993 0.01200 0.04419 0.00219 0.04638 2.12631 A1 2.05804 -0.00494 -0.02773 -0.00929 -0.03703 2.02101 A2 2.07706 0.00144 -0.01323 0.03188 0.01865 2.09571 A3 2.14808 0.00350 0.04096 -0.02261 0.01834 2.16643 A4 2.05393 -0.00539 -0.03087 -0.00892 -0.03981 2.01412 A5 2.15008 0.00416 0.04248 -0.01980 0.02266 2.17274 A6 2.07910 0.00123 -0.01166 0.02889 0.01720 2.09631 A7 2.13372 0.00785 0.03000 0.04378 0.07244 2.20617 A8 2.13789 0.00753 0.03318 0.01355 0.04569 2.18358 A9 2.01101 -0.01546 -0.06361 -0.05920 -0.12373 1.88728 A10 2.12865 0.00853 0.02613 0.05327 0.07831 2.20697 A11 2.14339 0.00643 0.03737 0.00122 0.03776 2.18114 A12 2.01046 -0.01503 -0.06403 -0.05604 -0.12080 1.88966 A13 1.99508 0.00130 0.06442 -0.06489 -0.00047 1.99461 A14 1.99057 0.00341 0.06098 -0.04808 0.01290 2.00347 A15 1.92730 -0.00028 0.01271 -0.01698 -0.00477 1.92253 A16 1.85411 -0.00851 -0.04312 -0.02884 -0.07246 1.78165 A17 1.92700 0.00047 0.01249 -0.00895 0.00313 1.93014 A18 1.91225 0.00320 0.00123 0.02513 0.02570 1.93795 A19 1.92285 0.00138 0.00932 0.00564 0.01451 1.93735 A20 1.91921 0.00350 0.00654 0.02349 0.02962 1.94883 A21 1.85422 -0.00856 -0.04304 -0.02969 -0.07321 1.78101 A22 1.92668 -0.00005 0.01224 -0.01414 -0.00239 1.92429 A23 1.92677 0.00049 0.01231 -0.00839 0.00351 1.93028 A24 1.91308 0.00303 0.00187 0.02253 0.02376 1.93684 A25 1.91947 0.00346 0.00674 0.02258 0.02891 1.94838 A26 1.92253 0.00139 0.00907 0.00647 0.01509 1.93762 D1 -0.26350 0.00016 0.00070 0.00505 0.00571 -0.25779 D2 2.86525 0.00020 -0.00910 0.02099 0.01182 2.87707 D3 2.87618 -0.00005 -0.00076 -0.00043 -0.00111 2.87507 D4 -0.27825 -0.00001 -0.01055 0.01550 0.00499 -0.27326 D5 -2.79310 -0.00547 -0.02307 -0.16331 -0.18497 -2.97807 D6 0.31059 -0.00842 -0.05199 -0.22692 -0.28041 0.03018 D7 0.35042 -0.00525 -0.02160 -0.15772 -0.17781 0.17261 D8 -2.82907 -0.00821 -0.05052 -0.22133 -0.27325 -3.10233 D9 -0.30963 0.00432 0.01331 0.13677 0.14872 -0.16090 D10 2.87383 0.00702 0.04524 0.18523 0.23180 3.10562 D11 2.81895 0.00431 0.00338 0.15266 0.15471 2.97365 D12 -0.28079 0.00702 0.03531 0.20111 0.23778 -0.04301 D13 0.53772 -0.00172 0.01077 -0.09283 -0.08561 0.45211 D14 -2.63931 -0.00405 -0.01626 -0.15032 -0.16302 -2.80232 D15 -0.54289 0.00179 -0.01472 0.10122 0.08976 -0.45314 D16 2.63794 0.00384 0.01522 0.14430 0.15626 2.79421 D17 1.25524 0.00156 0.02469 0.00103 0.02550 1.28074 D18 -2.95583 0.00025 0.00770 0.00508 0.01300 -2.94283 D19 -0.87554 -0.00031 -0.00307 0.01135 0.00828 -0.86726 D20 2.95224 -0.00030 -0.00682 -0.00894 -0.01595 2.93629 D21 -1.25810 -0.00171 -0.02326 -0.00697 -0.03003 -1.28813 D22 0.87170 0.00034 0.00375 -0.01393 -0.01018 0.86152 Item Value Threshold Converged? Maximum Force 0.026185 0.000450 NO RMS Force 0.009156 0.000300 NO Maximum Displacement 0.950494 0.001800 NO RMS Displacement 0.375308 0.001200 NO Predicted change in Energy=-2.006557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406273 2.379347 0.246115 2 1 0 -2.392204 2.573158 -0.220562 3 6 0 -0.941455 1.018935 0.185616 4 1 0 -1.708337 0.266247 -0.084379 5 6 0 -0.735820 3.371461 0.822925 6 1 0 0.304736 3.333392 1.187657 7 6 0 0.309737 0.640624 0.420296 8 1 0 1.182035 1.304118 0.549411 9 8 0 0.746965 -0.633749 0.405003 10 8 0 -1.171933 4.644796 0.928983 11 6 0 -0.251485 -1.594845 0.689395 12 1 0 -0.948768 -1.700903 -0.187858 13 1 0 0.357507 -2.530757 0.837274 14 1 0 -0.815901 -1.315047 1.621602 15 6 0 -2.580188 4.792938 0.918163 16 1 0 -2.706108 5.865787 1.237131 17 1 0 -2.980964 4.631969 -0.121312 18 1 0 -3.058424 4.083910 1.649350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107885 0.000000 3 C 1.438901 2.164546 0.000000 4 H 2.160015 2.409991 1.107946 0.000000 5 C 1.329100 2.114181 2.445982 3.378068 0.000000 6 H 2.173535 3.136004 2.813146 3.883029 1.103284 7 C 2.449120 3.383175 1.328034 2.113640 2.951740 8 H 2.819121 3.870207 2.173220 3.135780 2.833175 9 O 3.706808 4.531000 2.372816 2.660450 4.291272 10 O 2.377706 2.664996 3.708448 4.526183 1.350121 11 C 4.162240 4.773149 2.749854 2.486927 4.991653 12 H 4.128690 4.511338 2.745370 2.111239 5.176476 13 H 5.250668 5.893206 3.835658 3.597275 6.002645 14 H 3.986108 4.582187 2.743227 2.491447 4.754751 15 C 2.766793 2.501891 4.179135 4.717642 2.330528 16 H 3.850577 3.614528 5.264186 5.839245 3.205505 17 H 2.772898 2.143641 4.160267 4.547579 2.742469 18 H 2.757572 2.494552 4.002268 4.404896 2.566135 6 7 8 9 10 6 H 0.000000 7 C 2.799976 0.000000 8 H 2.301079 1.103540 0.000000 9 O 4.067717 1.347379 1.991349 0.000000 10 O 1.991794 4.299710 4.104311 5.640901 0.000000 11 C 4.984493 2.320497 3.237061 1.414739 6.311716 12 H 5.367256 2.726982 3.756865 2.089452 6.447095 13 H 5.874844 3.199032 3.933062 1.984231 7.337313 14 H 4.801263 2.556335 3.464299 2.094476 6.010509 15 C 3.244332 5.083429 5.144139 6.386095 1.416067 16 H 3.934546 6.088092 6.033194 7.406762 1.984809 17 H 3.767695 5.201239 5.371687 6.473195 2.091860 18 H 3.476677 4.971046 5.188314 6.187543 2.095798 11 12 13 14 15 11 C 0.000000 12 H 1.125622 0.000000 13 H 1.126353 1.856316 0.000000 14 H 1.125106 1.854908 1.862795 0.000000 15 C 6.802865 6.786367 7.891331 6.396485 0.000000 16 H 7.873133 7.897698 8.946931 7.435394 1.126322 17 H 6.846935 6.651280 7.960460 6.564469 1.125628 18 H 6.406924 6.425733 7.488783 5.846231 1.125195 16 17 18 16 H 0.000000 17 H 1.855591 0.000000 18 H 1.862562 1.855158 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.719623 0.411392 0.348246 2 1 0 -1.212488 1.320183 0.746484 3 6 0 0.718668 0.441052 0.318668 4 1 0 1.176207 1.441438 0.450691 5 6 0 -1.453145 -0.613553 -0.073585 6 1 0 -1.081272 -1.614445 -0.351361 7 6 0 1.489662 -0.627873 0.155436 8 1 0 1.160454 -1.681132 0.163595 9 8 0 2.835122 -0.606391 0.086835 10 8 0 -2.802710 -0.645845 -0.095021 11 6 0 3.374875 0.618841 -0.370284 12 1 0 3.287029 1.404339 0.431153 13 1 0 4.452508 0.347674 -0.554253 14 1 0 2.862362 0.948617 -1.316033 15 6 0 -3.425569 0.622416 -0.188851 16 1 0 -4.493327 0.343759 -0.414334 17 1 0 -3.350150 1.167197 0.793272 18 1 0 -2.969824 1.226603 -1.021510 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2955028 0.7308076 0.6906561 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5954621111 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.839180013104E-01 A.U. after 14 cycles Convg = 0.1947D-08 -V/T = 0.9972 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 -0.014824747 -0.018866833 -0.012123169 2 1 0.000929340 -0.003557361 0.003138200 3 6 -0.027673805 0.007387038 -0.006374984 4 1 -0.000479117 0.003264533 0.002752072 5 6 0.029027785 -0.007091113 0.001475092 6 1 0.001459102 -0.003799410 0.003207822 7 6 0.019557262 0.027560806 -0.002916605 8 1 -0.000187178 0.004036087 0.002705051 9 8 0.015570539 -0.025741790 0.001533992 10 8 -0.004126063 0.026614501 0.005308774 11 6 -0.003420751 -0.017813952 0.000813192 12 1 0.002699089 -0.001151051 0.004973641 13 1 -0.005939660 0.000246561 0.000476449 14 1 0.001635778 -0.002918919 -0.004798052 15 6 -0.011354361 0.010194953 -0.000294398 16 1 -0.004353983 -0.003711175 -0.001226027 17 1 0.000680422 0.001227700 0.005620889 18 1 0.000800348 0.004119424 -0.004271940 ------------------------------------------------------------------- Cartesian Forces: Max 0.029027785 RMS 0.010673735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048199827 RMS 0.011562158 Search for a local minimum. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-02 DEPred=-2.01D-02 R= 5.98D-01 SS= 1.41D+00 RLast= 7.51D-01 DXNew= 8.4853D-01 2.2524D+00 Trust test= 5.98D-01 RLast= 7.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01276 0.01295 0.01295 0.01315 0.01870 Eigenvalues --- 0.01899 0.01989 0.02070 0.02070 0.02072 Eigenvalues --- 0.02084 0.10200 0.10353 0.11027 0.11028 Eigenvalues --- 0.14305 0.15964 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16404 Eigenvalues --- 0.21373 0.22001 0.22022 0.22767 0.25000 Eigenvalues --- 0.28878 0.34949 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38622 0.40986 0.40989 0.42511 0.43844 Eigenvalues --- 0.45387 0.50193 0.69602 RFO step: Lambda=-1.20457479D-02 EMin= 1.27640249D-02 Quartic linear search produced a step of -0.25280. Iteration 1 RMS(Cart)= 0.20211611 RMS(Int)= 0.00525012 Iteration 2 RMS(Cart)= 0.01139982 RMS(Int)= 0.00016841 Iteration 3 RMS(Cart)= 0.00004722 RMS(Int)= 0.00016731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09360 -0.00277 -0.01034 0.00921 -0.00113 2.09247 R2 2.71913 0.00546 -0.00329 0.00892 0.00562 2.72475 R3 2.51163 0.03095 0.02065 0.01620 0.03685 2.54849 R4 2.09371 -0.00256 -0.01049 0.00985 -0.00064 2.09308 R5 2.50962 0.03317 0.02101 0.01889 0.03990 2.54952 R6 2.08490 0.00257 -0.01083 0.02010 0.00927 2.09417 R7 2.55136 0.04259 0.02306 0.03596 0.05902 2.61038 R8 2.08539 0.00260 -0.01089 0.02023 0.00933 2.09472 R9 2.54618 0.04820 0.02460 0.04242 0.06702 2.61320 R10 2.67347 0.01854 0.00939 0.01422 0.02360 2.69707 R11 2.67598 0.01539 0.00872 0.01024 0.01896 2.69494 R12 2.12712 -0.00544 -0.01224 0.00564 -0.00660 2.12052 R13 2.12850 -0.00335 -0.01374 0.01198 -0.00176 2.12674 R14 2.12614 -0.00552 -0.01168 0.00453 -0.00715 2.11899 R15 2.12844 -0.00340 -0.01372 0.01189 -0.00184 2.12660 R16 2.12713 -0.00561 -0.01223 0.00533 -0.00690 2.12023 R17 2.12631 -0.00571 -0.01172 0.00426 -0.00746 2.11885 A1 2.02101 -0.00350 0.00936 -0.02510 -0.01576 2.00526 A2 2.09571 0.00186 -0.00472 0.01700 0.01226 2.10798 A3 2.16643 0.00164 -0.00464 0.00801 0.00336 2.16979 A4 2.01412 -0.00290 0.01006 -0.02408 -0.01403 2.00010 A5 2.17274 0.00054 -0.00573 0.00644 0.00070 2.17343 A6 2.09631 0.00237 -0.00435 0.01771 0.01335 2.10965 A7 2.20617 -0.00679 -0.01831 0.00505 -0.01322 2.19295 A8 2.18358 0.00825 -0.01155 0.03977 0.02823 2.21181 A9 1.88728 -0.00119 0.03128 -0.04308 -0.01181 1.87547 A10 2.20697 -0.00807 -0.01980 0.00368 -0.01607 2.19089 A11 2.18114 0.01033 -0.00954 0.04205 0.03252 2.21366 A12 1.88966 -0.00205 0.03054 -0.04438 -0.01384 1.87582 A13 1.99461 0.02665 0.00012 0.06189 0.06201 2.05661 A14 2.00347 0.02083 -0.00326 0.05264 0.04938 2.05285 A15 1.92253 0.00131 0.00120 0.00125 0.00250 1.92503 A16 1.78165 0.00730 0.01832 0.00427 0.02263 1.80428 A17 1.93014 0.00149 -0.00079 0.00537 0.00459 1.93473 A18 1.93795 -0.00353 -0.00650 -0.00300 -0.00942 1.92853 A19 1.93735 -0.00244 -0.00367 -0.00616 -0.00981 1.92754 A20 1.94883 -0.00333 -0.00749 -0.00073 -0.00821 1.94061 A21 1.78101 0.00727 0.01851 0.00409 0.02264 1.80365 A22 1.92429 0.00063 0.00060 -0.00051 0.00014 1.92443 A23 1.93028 0.00135 -0.00089 0.00486 0.00399 1.93427 A24 1.93684 -0.00308 -0.00601 -0.00179 -0.00771 1.92913 A25 1.94838 -0.00309 -0.00731 0.00019 -0.00712 1.94127 A26 1.93762 -0.00232 -0.00382 -0.00592 -0.00972 1.92791 D1 -0.25779 0.00013 -0.00144 0.00542 0.00397 -0.25382 D2 2.87707 0.00046 -0.00299 0.01660 0.01356 2.89063 D3 2.87507 -0.00033 0.00028 -0.00712 -0.00678 2.86829 D4 -0.27326 0.00000 -0.00126 0.00406 0.00281 -0.27045 D5 -2.97807 -0.00386 0.04676 -0.16189 -0.11541 -3.09348 D6 0.03018 -0.00103 0.07089 -0.14612 -0.07500 -0.04482 D7 0.17261 -0.00336 0.04495 -0.14865 -0.10393 0.06869 D8 -3.10233 -0.00053 0.06908 -0.13287 -0.06351 3.11735 D9 -0.16090 0.00293 -0.03760 0.12685 0.08946 -0.07144 D10 3.10562 0.00053 -0.05860 0.11415 0.05530 -3.12226 D11 2.97365 0.00325 -0.03911 0.13838 0.09952 3.07317 D12 -0.04301 0.00085 -0.06011 0.12567 0.06536 0.02235 D13 0.45211 -0.00325 0.02164 -0.13182 -0.10958 0.34253 D14 -2.80232 -0.00138 0.04121 -0.11647 -0.07587 -2.87819 D15 -0.45314 0.00294 -0.02269 0.12720 0.10398 -0.34916 D16 2.79421 0.00147 -0.03950 0.11462 0.07565 2.86986 D17 1.28074 -0.00009 -0.00645 0.01629 0.00990 1.29064 D18 -2.94283 0.00028 -0.00329 0.01564 0.01229 -2.93054 D19 -0.86726 0.00108 -0.00209 0.01957 0.01749 -0.84978 D20 2.93629 -0.00014 0.00403 -0.01329 -0.00919 2.92710 D21 -1.28813 0.00045 0.00759 -0.01340 -0.00587 -1.29400 D22 0.86152 -0.00113 0.00257 -0.01793 -0.01537 0.84615 Item Value Threshold Converged? Maximum Force 0.048200 0.000450 NO RMS Force 0.011562 0.000300 NO Maximum Displacement 0.516246 0.001800 NO RMS Displacement 0.202127 0.001200 NO Predicted change in Energy=-8.762864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497598 2.348237 0.380845 2 1 0 -2.527777 2.499648 0.004163 3 6 0 -1.024213 0.987499 0.323306 4 1 0 -1.815201 0.230988 0.153526 5 6 0 -0.782531 3.382038 0.869376 6 1 0 0.265537 3.331167 1.225813 7 6 0 0.266464 0.620284 0.462995 8 1 0 1.124848 1.312833 0.573788 9 8 0 0.774991 -0.663879 0.395271 10 8 0 -1.175017 4.705336 0.923950 11 6 0 -0.129839 -1.750141 0.590968 12 1 0 -0.783314 -1.879894 -0.311977 13 1 0 0.551383 -2.637321 0.715169 14 1 0 -0.755614 -1.588233 1.507238 15 6 0 -2.570278 4.985463 0.831529 16 1 0 -2.638112 6.068238 1.130541 17 1 0 -2.925626 4.845571 -0.223453 18 1 0 -3.154983 4.333549 1.531759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107287 0.000000 3 C 1.441878 2.156189 0.000000 4 H 2.152971 2.382623 1.107608 0.000000 5 C 1.348603 2.138478 2.467878 3.392339 0.000000 6 H 2.188325 3.160135 2.823252 3.884633 1.108188 7 C 2.470725 3.398576 1.349150 2.140246 2.982083 8 H 2.826041 3.882611 2.187933 3.160838 2.829677 9 O 3.773289 4.590114 2.443228 2.751059 4.361203 10 O 2.440274 2.746092 3.769062 4.585103 1.381355 11 C 4.325692 4.914789 2.892442 2.637551 5.181002 12 H 4.343650 4.724774 2.946788 2.395268 5.392914 13 H 5.400544 6.031186 3.971823 3.760766 6.167316 14 H 4.161141 4.702188 2.847496 2.502964 5.011106 15 C 2.882485 2.620232 4.316518 4.861569 2.401759 16 H 3.962477 3.743759 5.391679 5.975384 3.275218 17 H 2.939578 2.390282 4.335786 4.761253 2.815859 18 H 2.830723 2.467819 4.146877 4.530512 2.640578 6 7 8 9 10 6 H 0.000000 7 C 2.816164 0.000000 8 H 2.288497 1.108478 0.000000 9 O 4.112144 1.382845 2.015356 0.000000 10 O 2.013618 4.356374 4.113522 5.736767 0.000000 11 C 5.136053 2.406729 3.310037 1.427228 6.548011 12 H 5.533537 2.820195 3.823502 2.099335 6.711646 13 H 5.997108 3.279750 3.994067 2.011668 7.545770 14 H 5.032141 2.648137 3.581012 2.105624 6.334440 15 C 3.306660 5.218976 5.216186 6.579985 1.426102 16 H 3.991467 6.209861 6.089639 7.583619 2.010181 17 H 3.818025 5.339822 5.433430 6.665690 2.097816 18 H 3.577475 5.161094 5.325353 6.458373 2.104262 11 12 13 14 15 11 C 0.000000 12 H 1.122129 0.000000 13 H 1.125423 1.846657 0.000000 14 H 1.121321 1.842655 1.853699 0.000000 15 C 7.168122 7.185678 8.238030 6.852960 0.000000 16 H 8.228585 8.288180 9.280741 7.893493 1.125349 17 H 7.209932 7.058981 8.304473 7.007002 1.121976 18 H 6.859145 6.901525 7.937064 6.389450 1.121246 16 17 18 16 H 0.000000 17 H 1.846856 0.000000 18 H 1.853989 1.842700 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.725303 0.492680 0.204991 2 1 0 -1.197510 1.454421 0.484559 3 6 0 0.716170 0.510195 0.175661 4 1 0 1.165209 1.522654 0.184903 5 6 0 -1.479003 -0.583290 -0.099894 6 1 0 -1.093796 -1.592442 -0.347501 7 6 0 1.493693 -0.591677 0.136388 8 1 0 1.131133 -1.638000 0.186199 9 8 0 2.875955 -0.631062 0.128483 10 8 0 -2.857528 -0.663522 -0.062872 11 6 0 3.573998 0.548715 -0.268811 12 1 0 3.525044 1.321914 0.542940 13 1 0 4.631747 0.190733 -0.408784 14 1 0 3.154653 0.957689 -1.224976 15 6 0 -3.591888 0.558665 -0.090062 16 1 0 -4.648111 0.222696 -0.284814 17 1 0 -3.520522 1.077009 0.902438 18 1 0 -3.221266 1.228260 -0.909498 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9097965 0.6854096 0.6472590 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6912887220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.898919556767E-01 A.U. after 13 cycles Convg = 0.3503D-08 -V/T = 0.9970 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 -0.000294398 0.005291503 0.002193671 2 1 0.002781948 0.000472422 0.002105591 3 6 0.003342192 -0.005368422 0.001612529 4 1 0.003464667 0.000965170 0.001130853 5 6 -0.001799118 0.005211686 -0.004920083 6 1 -0.003360920 -0.001007448 -0.000098979 7 6 -0.000280534 -0.006665561 -0.004258831 8 1 -0.003175980 -0.001555088 0.000477007 9 8 -0.005880476 0.005378956 0.003106346 10 8 -0.001598015 -0.006873567 0.001776735 11 6 0.000517132 0.004621688 -0.001603696 12 1 0.002019957 0.001209683 0.003006821 13 1 -0.003035438 0.003265969 -0.000249799 14 1 0.002007281 -0.000609591 -0.003083298 15 6 0.002725184 -0.002179684 -0.001207148 16 1 -0.000430034 -0.004208077 -0.001045697 17 1 0.001370330 -0.000206209 0.003347880 18 1 0.001626221 0.002256570 -0.002289901 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873567 RMS 0.003048642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014542355 RMS 0.004197868 Search for a local minimum. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.97D-03 DEPred=-8.76D-03 R= 6.82D-01 SS= 1.41D+00 RLast= 3.43D-01 DXNew= 1.4270D+00 1.0303D+00 Trust test= 6.82D-01 RLast= 3.43D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01268 0.01295 0.01295 0.01302 0.01857 Eigenvalues --- 0.01882 0.02065 0.02070 0.02070 0.02074 Eigenvalues --- 0.02138 0.10172 0.10316 0.10898 0.10903 Eigenvalues --- 0.14305 0.15965 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16263 Eigenvalues --- 0.21670 0.21998 0.22029 0.22854 0.24999 Eigenvalues --- 0.29437 0.34296 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38400 0.40985 0.40989 0.42266 0.43963 Eigenvalues --- 0.45386 0.49784 0.89758 RFO step: Lambda=-1.82001872D-03 EMin= 1.26804607D-02 Quartic linear search produced a step of -0.18340. Iteration 1 RMS(Cart)= 0.08093949 RMS(Int)= 0.00164523 Iteration 2 RMS(Cart)= 0.00252083 RMS(Int)= 0.00014441 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00014439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09247 -0.00324 0.00021 -0.00868 -0.00847 2.08400 R2 2.72475 -0.00151 -0.00103 0.00596 0.00493 2.72968 R3 2.54849 -0.00776 -0.00676 0.00201 -0.00475 2.54374 R4 2.09308 -0.00331 0.00012 -0.00882 -0.00870 2.08438 R5 2.54952 -0.00930 -0.00732 0.00038 -0.00694 2.54259 R6 2.09417 -0.00316 -0.00170 -0.00704 -0.00874 2.08543 R7 2.61038 -0.01177 -0.01082 0.00048 -0.01034 2.60004 R8 2.09472 -0.00338 -0.00171 -0.00749 -0.00920 2.08552 R9 2.61320 -0.01454 -0.01229 -0.00133 -0.01362 2.59958 R10 2.69707 -0.00768 -0.00433 -0.00065 -0.00498 2.69209 R11 2.69494 -0.00595 -0.00348 0.00083 -0.00265 2.69229 R12 2.12052 -0.00374 0.00121 -0.00861 -0.00740 2.11312 R13 2.12674 -0.00444 0.00032 -0.01013 -0.00981 2.11693 R14 2.11899 -0.00373 0.00131 -0.00826 -0.00694 2.11205 R15 2.12660 -0.00430 0.00034 -0.00985 -0.00951 2.11709 R16 2.12023 -0.00356 0.00127 -0.00831 -0.00704 2.11318 R17 2.11885 -0.00359 0.00137 -0.00808 -0.00671 2.11214 A1 2.00526 0.00115 0.00289 -0.00017 0.00272 2.00798 A2 2.10798 -0.00114 -0.00225 -0.00749 -0.00974 2.09824 A3 2.16979 -0.00002 -0.00062 0.00752 0.00690 2.17669 A4 2.00010 0.00216 0.00257 0.00465 0.00723 2.00732 A5 2.17343 -0.00072 -0.00013 0.00380 0.00367 2.17710 A6 2.10965 -0.00143 -0.00245 -0.00844 -0.01089 2.09876 A7 2.19295 0.00180 0.00242 -0.00128 0.00055 2.19350 A8 2.21181 -0.00533 -0.00518 -0.00895 -0.01471 2.19710 A9 1.87547 0.00363 0.00217 0.01541 0.01699 1.89247 A10 2.19089 0.00241 0.00295 -0.00191 0.00074 2.19163 A11 2.21366 -0.00618 -0.00596 -0.00873 -0.01500 2.19866 A12 1.87582 0.00385 0.00254 0.01439 0.01663 1.89244 A13 2.05661 -0.01267 -0.01137 -0.00626 -0.01763 2.03898 A14 2.05285 -0.01056 -0.00906 -0.00637 -0.01543 2.03742 A15 1.92503 -0.00103 -0.00046 -0.00070 -0.00116 1.92387 A16 1.80428 0.00102 -0.00415 0.01334 0.00919 1.81347 A17 1.93473 0.00004 -0.00084 0.00396 0.00312 1.93785 A18 1.92853 0.00041 0.00173 -0.00422 -0.00248 1.92605 A19 1.92754 -0.00015 0.00180 -0.00477 -0.00297 1.92458 A20 1.94061 -0.00024 0.00151 -0.00659 -0.00508 1.93553 A21 1.80365 0.00129 -0.00415 0.01478 0.01063 1.81427 A22 1.92443 -0.00090 -0.00003 -0.00127 -0.00130 1.92313 A23 1.93427 0.00027 -0.00073 0.00483 0.00410 1.93837 A24 1.92913 0.00021 0.00141 -0.00423 -0.00281 1.92632 A25 1.94127 -0.00050 0.00130 -0.00743 -0.00613 1.93514 A26 1.92791 -0.00029 0.00178 -0.00551 -0.00373 1.92418 D1 -0.25382 0.00012 -0.00073 0.00462 0.00392 -0.24990 D2 2.89063 0.00018 -0.00249 0.00134 -0.00113 2.88950 D3 2.86829 -0.00003 0.00124 -0.00327 -0.00204 2.86625 D4 -0.27045 0.00003 -0.00051 -0.00655 -0.00708 -0.27754 D5 -3.09348 -0.00150 0.02117 -0.06800 -0.04678 -3.14026 D6 -0.04482 0.00027 0.01375 0.01426 0.02799 -0.01683 D7 0.06869 -0.00137 0.01906 -0.05976 -0.04068 0.02801 D8 3.11735 0.00040 0.01165 0.02250 0.03409 -3.13175 D9 -0.07144 0.00121 -0.01641 0.04995 0.03351 -0.03793 D10 -3.12226 -0.00019 -0.01014 -0.01112 -0.02124 3.13968 D11 3.07317 0.00127 -0.01825 0.04646 0.02819 3.10136 D12 0.02235 -0.00013 -0.01199 -0.01461 -0.02657 -0.00421 D13 0.34253 -0.00273 0.02010 -0.14041 -0.12043 0.22211 D14 -2.87819 -0.00122 0.01391 -0.07088 -0.05685 -2.93504 D15 -0.34916 0.00270 -0.01907 0.13440 0.11540 -0.23375 D16 2.86986 0.00147 -0.01387 0.08281 0.06886 2.93872 D17 1.29064 -0.00071 -0.00181 -0.00518 -0.00699 1.28365 D18 -2.93054 -0.00016 -0.00225 -0.00313 -0.00539 -2.93593 D19 -0.84978 0.00016 -0.00321 -0.00135 -0.00456 -0.85434 D20 2.92710 0.00020 0.00168 0.00857 0.01026 2.93736 D21 -1.29400 0.00073 0.00108 0.01112 0.01219 -1.28180 D22 0.84615 -0.00007 0.00282 0.00654 0.00936 0.85551 Item Value Threshold Converged? Maximum Force 0.014542 0.000450 NO RMS Force 0.004198 0.000300 NO Maximum Displacement 0.220696 0.001800 NO RMS Displacement 0.080079 0.001200 NO Predicted change in Energy=-1.396992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469605 2.355301 0.439641 2 1 0 -2.515597 2.498534 0.120950 3 6 0 -0.994116 0.992504 0.382821 4 1 0 -1.781395 0.228216 0.270236 5 6 0 -0.742695 3.403551 0.869437 6 1 0 0.307244 3.363617 1.206901 7 6 0 0.299084 0.628067 0.454491 8 1 0 1.157175 1.317845 0.530889 9 8 0 0.779566 -0.659989 0.405238 10 8 0 -1.174229 4.707881 0.943919 11 6 0 -0.172814 -1.707820 0.561718 12 1 0 -0.793748 -1.807225 -0.362923 13 1 0 0.455880 -2.623204 0.709151 14 1 0 -0.826813 -1.526101 1.449636 15 6 0 -2.574253 4.929018 0.799703 16 1 0 -2.712309 5.996853 1.109183 17 1 0 -2.878924 4.790493 -0.267287 18 1 0 -3.159331 4.243841 1.461106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102805 0.000000 3 C 1.444484 2.156759 0.000000 4 H 2.156479 2.390750 1.103005 0.000000 5 C 1.346087 2.126610 2.472480 3.394215 0.000000 6 H 2.182334 3.145805 2.827512 3.882074 1.103562 7 C 2.472210 3.395928 1.345480 2.126552 2.993459 8 H 2.825706 3.879604 2.180784 3.144904 2.841530 9 O 3.761905 4.573313 2.424290 2.713974 4.364071 10 O 2.424083 2.712519 3.761822 4.570547 1.375880 11 C 4.266792 4.834907 2.828124 2.533915 5.152239 12 H 4.292728 4.662452 2.904266 2.349331 5.354764 13 H 5.344683 5.950451 3.909261 3.650841 6.146873 14 H 4.061841 4.562355 2.740338 2.319447 4.964391 15 C 2.823812 2.524163 4.262250 4.796510 2.384642 16 H 3.905573 3.640541 5.340721 5.903187 3.265283 17 H 2.901050 2.352831 4.289507 4.723122 2.789126 18 H 2.732242 2.292707 4.052412 4.409322 2.626078 6 7 8 9 10 6 H 0.000000 7 C 2.837151 0.000000 8 H 2.316152 1.103608 0.000000 9 O 4.129789 1.375637 2.017474 0.000000 10 O 2.017664 4.365213 4.135020 5.737729 0.000000 11 C 5.134802 2.385487 3.305218 1.424592 6.504624 12 H 5.514902 2.791611 3.790918 2.093213 6.655765 13 H 6.009316 3.264996 4.006926 2.012797 7.513800 14 H 5.025370 2.626479 3.587245 2.102705 6.264103 15 C 3.304439 5.183958 5.199653 6.529986 1.424699 16 H 4.007640 6.190394 6.099217 7.549986 2.013567 17 H 3.789575 5.286445 5.383908 6.598833 2.092805 18 H 3.585604 5.103698 5.297072 6.377877 2.103199 11 12 13 14 15 11 C 0.000000 12 H 1.118214 0.000000 13 H 1.120233 1.837590 0.000000 14 H 1.117647 1.834528 1.843164 0.000000 15 C 7.061952 7.063913 8.137934 6.718967 0.000000 16 H 8.130851 8.170166 9.192542 7.763108 1.120316 17 H 7.087902 6.920043 8.187629 6.859909 1.118249 18 H 6.719408 6.748219 7.796890 6.223584 1.117694 16 17 18 16 H 0.000000 17 H 1.837862 0.000000 18 H 1.843022 1.834339 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.724675 0.462283 0.167041 2 1 0 -1.197177 1.429366 0.407188 3 6 0 0.719378 0.478245 0.135531 4 1 0 1.174150 1.482750 0.107780 5 6 0 -1.485368 -0.616112 -0.098219 6 1 0 -1.109533 -1.623461 -0.346906 7 6 0 1.498543 -0.618656 0.140674 8 1 0 1.140003 -1.660516 0.203345 9 8 0 2.873742 -0.633152 0.109134 10 8 0 -2.860624 -0.655697 -0.085982 11 6 0 3.522017 0.590224 -0.226354 12 1 0 3.458462 1.308530 0.628280 13 1 0 4.586516 0.290569 -0.405154 14 1 0 3.075184 1.041909 -1.145841 15 6 0 -3.537520 0.597151 -0.041821 16 1 0 -4.604769 0.335348 -0.259876 17 1 0 -3.447876 1.048494 0.977362 18 1 0 -3.134147 1.298989 -0.812506 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8205685 0.6969469 0.6555670 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4831339843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.914097272668E-01 A.U. after 12 cycles Convg = 0.7720D-08 -V/T = 0.9970 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 0.001095115 -0.001948715 0.000946332 2 1 -0.000008853 -0.000805672 -0.000175564 3 6 -0.000808015 0.002295793 0.000418006 4 1 -0.000363065 0.000528079 0.000134175 5 6 -0.001090368 0.000094955 -0.000972962 6 1 -0.000293900 0.000199065 -0.000613113 7 6 -0.000301837 -0.000906333 -0.001053313 8 1 -0.000161434 -0.000339752 -0.000188674 9 8 -0.000706883 0.000362826 0.001932230 10 8 -0.000891026 -0.001062395 0.001529842 11 6 0.000331932 0.000830151 -0.001253252 12 1 0.000295460 0.000715783 0.000450589 13 1 -0.000267103 0.000978069 -0.000034143 14 1 0.000639811 -0.000240757 -0.000301497 15 6 0.001061392 0.000022421 -0.001204834 16 1 0.000519463 -0.001007758 -0.000116039 17 1 0.000504629 -0.000422534 0.000526326 18 1 0.000444682 0.000706774 -0.000024108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295793 RMS 0.000823479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004430560 RMS 0.001113617 Search for a local minimum. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.52D-03 DEPred=-1.40D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.7327D+00 6.6067D-01 Trust test= 1.09D+00 RLast= 2.20D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01295 0.01295 0.01335 0.01863 Eigenvalues --- 0.01967 0.02063 0.02070 0.02070 0.02110 Eigenvalues --- 0.02245 0.10157 0.10318 0.10837 0.10845 Eigenvalues --- 0.14938 0.15892 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.16213 0.16437 Eigenvalues --- 0.21979 0.21995 0.22117 0.24633 0.25099 Eigenvalues --- 0.29709 0.33126 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38662 0.40989 0.41004 0.42246 0.43875 Eigenvalues --- 0.45426 0.50373 0.81472 RFO step: Lambda=-6.84274580D-04 EMin= 9.65821818D-03 Quartic linear search produced a step of 0.14952. Iteration 1 RMS(Cart)= 0.09340432 RMS(Int)= 0.00170923 Iteration 2 RMS(Cart)= 0.00374844 RMS(Int)= 0.00003668 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00003662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08400 -0.00005 -0.00127 -0.00036 -0.00163 2.08237 R2 2.72968 -0.00443 0.00074 -0.00684 -0.00610 2.72358 R3 2.54374 -0.00129 -0.00071 -0.00155 -0.00227 2.54147 R4 2.08438 -0.00012 -0.00130 -0.00062 -0.00192 2.08245 R5 2.54259 -0.00057 -0.00104 0.00033 -0.00070 2.54188 R6 2.08543 -0.00047 -0.00131 -0.00153 -0.00284 2.08259 R7 2.60004 -0.00215 -0.00155 -0.00295 -0.00450 2.59554 R8 2.08552 -0.00035 -0.00138 -0.00119 -0.00256 2.08295 R9 2.59958 -0.00240 -0.00204 -0.00305 -0.00509 2.59449 R10 2.69209 -0.00247 -0.00074 -0.00368 -0.00442 2.68766 R11 2.69229 -0.00251 -0.00040 -0.00405 -0.00445 2.68784 R12 2.11312 -0.00060 -0.00111 -0.00094 -0.00205 2.11107 R13 2.11693 -0.00095 -0.00147 -0.00235 -0.00382 2.11311 R14 2.11205 -0.00065 -0.00104 -0.00096 -0.00199 2.11005 R15 2.11709 -0.00106 -0.00142 -0.00265 -0.00407 2.11302 R16 2.11318 -0.00059 -0.00105 -0.00089 -0.00194 2.11125 R17 2.11214 -0.00068 -0.00100 -0.00105 -0.00205 2.11008 A1 2.00798 0.00024 0.00041 -0.00299 -0.00266 2.00531 A2 2.09824 0.00195 -0.00146 0.01031 0.00877 2.10701 A3 2.17669 -0.00217 0.00103 -0.00679 -0.00584 2.17086 A4 2.00732 0.00041 0.00108 -0.00146 -0.00040 2.00692 A5 2.17710 -0.00215 0.00055 -0.00736 -0.00683 2.17026 A6 2.09876 0.00173 -0.00163 0.00880 0.00716 2.10592 A7 2.19350 -0.00051 0.00008 -0.00322 -0.00326 2.19025 A8 2.19710 0.00122 -0.00220 0.00902 0.00670 2.20380 A9 1.89247 -0.00072 0.00254 -0.00612 -0.00370 1.88877 A10 2.19163 -0.00009 0.00011 -0.00159 -0.00154 2.19009 A11 2.19866 0.00056 -0.00224 0.00669 0.00439 2.20304 A12 1.89244 -0.00046 0.00249 -0.00510 -0.00267 1.88978 A13 2.03898 -0.00172 -0.00264 0.00218 -0.00045 2.03853 A14 2.03742 -0.00068 -0.00231 0.00530 0.00300 2.04042 A15 1.92387 -0.00063 -0.00017 -0.00268 -0.00285 1.92102 A16 1.81347 -0.00038 0.00137 -0.00190 -0.00052 1.81294 A17 1.93785 0.00004 0.00047 0.00215 0.00262 1.94047 A18 1.92605 0.00065 -0.00037 0.00309 0.00272 1.92877 A19 1.92458 0.00028 -0.00044 0.00142 0.00098 1.92555 A20 1.93553 0.00001 -0.00076 -0.00226 -0.00303 1.93251 A21 1.81427 -0.00057 0.00159 -0.00331 -0.00172 1.81255 A22 1.92313 -0.00047 -0.00019 -0.00170 -0.00190 1.92124 A23 1.93837 0.00000 0.00061 0.00194 0.00255 1.94092 A24 1.92632 0.00065 -0.00042 0.00329 0.00286 1.92918 A25 1.93514 0.00000 -0.00092 -0.00268 -0.00360 1.93154 A26 1.92418 0.00035 -0.00056 0.00219 0.00163 1.92580 D1 -0.24990 -0.00008 0.00059 -0.00360 -0.00299 -0.25289 D2 2.88950 -0.00021 -0.00017 -0.01410 -0.01421 2.87528 D3 2.86625 0.00041 -0.00030 0.02105 0.02069 2.88694 D4 -0.27754 0.00028 -0.00106 0.01055 0.00946 -0.26808 D5 -3.14026 0.00015 -0.00699 0.00613 -0.00082 -3.14108 D6 -0.01683 -0.00039 0.00418 -0.01942 -0.01520 -0.03204 D7 0.02801 -0.00033 -0.00608 -0.01951 -0.02563 0.00238 D8 -3.13175 -0.00087 0.00510 -0.04507 -0.04001 3.11142 D9 -0.03793 0.00039 0.00501 0.02172 0.02674 -0.01119 D10 3.13968 0.00044 -0.00318 0.02192 0.01876 -3.12474 D11 3.10136 0.00025 0.00421 0.01070 0.01490 3.11626 D12 -0.00421 0.00029 -0.00397 0.01090 0.00692 0.00271 D13 0.22211 -0.00076 -0.01801 -0.07013 -0.08815 0.13396 D14 -2.93504 -0.00122 -0.00850 -0.09201 -0.10049 -3.03554 D15 -0.23375 0.00102 0.01725 0.08356 0.10083 -0.13293 D16 2.93872 0.00106 0.01030 0.08371 0.09400 3.03272 D17 1.28365 -0.00054 -0.00105 -0.03402 -0.03507 1.24858 D18 -2.93593 -0.00030 -0.00081 -0.03274 -0.03355 -2.96947 D19 -0.85434 -0.00049 -0.00068 -0.03544 -0.03612 -0.89046 D20 2.93736 0.00033 0.00153 0.03935 0.04089 2.97825 D21 -1.28180 0.00054 0.00182 0.04055 0.04238 -1.23943 D22 0.85551 0.00066 0.00140 0.04347 0.04487 0.90038 Item Value Threshold Converged? Maximum Force 0.004431 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.293608 0.001800 NO RMS Displacement 0.094019 0.001200 NO Predicted change in Energy=-4.115076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505053 2.332214 0.550342 2 1 0 -2.564882 2.458536 0.276321 3 6 0 -1.020144 0.976338 0.489707 4 1 0 -1.803691 0.204189 0.424780 5 6 0 -0.757520 3.390740 0.910124 6 1 0 0.305741 3.355038 1.197758 7 6 0 0.280867 0.634763 0.493311 8 1 0 1.127335 1.339692 0.532370 9 8 0 0.785252 -0.639976 0.418389 10 8 0 -1.169256 4.700484 0.949420 11 6 0 -0.152609 -1.706311 0.496761 12 1 0 -0.755479 -1.756330 -0.442402 13 1 0 0.486209 -2.618113 0.601285 14 1 0 -0.822871 -1.589825 1.382173 15 6 0 -2.554132 4.946486 0.738082 16 1 0 -2.674601 6.029914 0.987002 17 1 0 -2.818346 4.758288 -0.331011 18 1 0 -3.183697 4.315254 1.410396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101945 0.000000 3 C 1.441254 2.151433 0.000000 4 H 2.152543 2.384016 1.101987 0.000000 5 C 1.344889 2.130086 2.464763 3.388825 0.000000 6 H 2.178139 3.145352 2.813808 3.869760 1.102058 7 C 2.464570 3.386964 1.345108 2.129664 2.974457 8 H 2.813342 3.866503 2.178419 3.145132 2.811081 9 O 3.754573 4.565562 2.424254 2.723101 4.343802 10 O 2.425021 2.725283 3.755374 4.571042 1.373499 11 C 4.259303 4.818050 2.819445 2.526116 5.149438 12 H 4.273593 4.642801 2.899371 2.386292 5.321810 13 H 5.336053 5.931874 3.898927 3.638707 6.143986 14 H 4.066904 4.543869 2.724079 2.257675 5.003312 15 C 2.823160 2.530461 4.263436 4.811517 2.382805 16 H 3.902755 3.643054 5.340708 5.917233 3.262874 17 H 2.896093 2.392061 4.267348 4.726580 2.767238 18 H 2.736784 2.261959 4.083747 4.447101 2.644113 6 7 8 9 10 6 H 0.000000 7 C 2.810118 0.000000 8 H 2.275825 1.102252 0.000000 9 O 4.098473 1.372944 2.012236 0.000000 10 O 2.011843 4.340620 4.091844 5.711620 0.000000 11 C 5.130179 2.380869 3.304188 1.422251 6.502730 12 H 5.471964 2.768916 3.752402 2.088315 6.618069 13 H 6.005571 3.261138 4.009989 2.008956 7.511566 14 H 5.075376 2.637632 3.620434 2.101703 6.314685 15 C 3.304978 5.166052 5.157953 6.516306 1.422344 16 H 4.010214 6.171400 6.054717 7.535339 2.008696 17 H 3.750488 5.223800 5.291562 6.533665 2.088623 18 H 3.625384 5.137146 5.311299 6.425802 2.102112 11 12 13 14 15 11 C 0.000000 12 H 1.117130 0.000000 13 H 1.118212 1.836774 0.000000 14 H 1.116591 1.833396 1.838710 0.000000 15 C 7.077094 7.039634 8.153867 6.792311 0.000000 16 H 8.151684 8.145663 9.215632 7.851464 1.118164 17 H 7.041477 6.834331 8.136372 6.871351 1.117223 18 H 6.803049 6.796561 7.886346 6.359580 1.116607 16 17 18 16 H 0.000000 17 H 1.837077 0.000000 18 H 1.838069 1.833646 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720307 0.489558 0.066911 2 1 0 -1.184221 1.470708 0.257727 3 6 0 0.720703 0.494551 0.040824 4 1 0 1.181433 1.492590 -0.036779 5 6 0 -1.479549 -0.604010 -0.123839 6 1 0 -1.100281 -1.620132 -0.319249 7 6 0 1.484984 -0.609576 0.118865 8 1 0 1.110329 -1.641133 0.221254 9 8 0 2.857382 -0.648211 0.116355 10 8 0 -2.851035 -0.659664 -0.074558 11 6 0 3.532856 0.575852 -0.144800 12 1 0 3.429999 1.264370 0.728895 13 1 0 4.599989 0.269891 -0.279012 14 1 0 3.142002 1.062800 -1.070485 15 6 0 -3.541903 0.578612 0.036970 16 1 0 -4.614174 0.301768 -0.117570 17 1 0 -3.391798 1.011142 1.056074 18 1 0 -3.204762 1.301076 -0.744819 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9875161 0.6993788 0.6567710 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7226016828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.918731883102E-01 A.U. after 12 cycles Convg = 0.7639D-08 -V/T = 0.9970 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 -0.000387805 -0.000382517 -0.000225760 2 1 -0.000510466 -0.000035366 0.000057098 3 6 -0.000539436 -0.000018309 0.000423828 4 1 -0.000454544 -0.000145062 -0.000090488 5 6 -0.000134102 0.000586982 -0.002133280 6 1 0.000913053 0.000001296 0.000488878 7 6 -0.000466290 0.000108333 -0.001137025 8 1 0.000740029 0.000520941 -0.000041201 9 8 0.001059500 -0.000391340 0.001749345 10 8 0.000051771 0.000314826 0.002356455 11 6 -0.000414087 -0.000316571 -0.000994525 12 1 -0.000494610 0.000314413 -0.000107066 13 1 0.000435789 -0.000426351 0.000011539 14 1 0.000177149 -0.000039795 0.000426387 15 6 -0.000029940 -0.000192416 -0.001128919 16 1 0.000068288 0.000644989 0.000093796 17 1 -0.000142580 -0.000540804 -0.000146757 18 1 0.000128281 -0.000003249 0.000397694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356455 RMS 0.000667944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001094620 RMS 0.000460526 Search for a local minimum. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -4.63D-04 DEPred=-4.12D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.7327D+00 6.7853D-01 Trust test= 1.13D+00 RLast= 2.26D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01295 0.01296 0.01511 0.01878 Eigenvalues --- 0.01986 0.02068 0.02070 0.02075 0.02109 Eigenvalues --- 0.02652 0.10156 0.10328 0.10818 0.10853 Eigenvalues --- 0.15012 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16103 0.16215 0.16431 Eigenvalues --- 0.21979 0.21985 0.22209 0.24025 0.25267 Eigenvalues --- 0.29640 0.35155 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37304 Eigenvalues --- 0.38648 0.40991 0.41022 0.42211 0.43718 Eigenvalues --- 0.45435 0.50434 0.90046 RFO step: Lambda=-3.53834501D-04 EMin= 5.37271148D-03 Quartic linear search produced a step of 0.26128. Iteration 1 RMS(Cart)= 0.04688748 RMS(Int)= 0.00088241 Iteration 2 RMS(Cart)= 0.00204510 RMS(Int)= 0.00005799 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00005796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08237 0.00047 -0.00042 0.00049 0.00006 2.08244 R2 2.72358 0.00037 -0.00159 0.00170 0.00010 2.72368 R3 2.54147 0.00109 -0.00059 0.00100 0.00041 2.54188 R4 2.08245 0.00043 -0.00050 0.00024 -0.00026 2.08220 R5 2.54188 0.00106 -0.00018 0.00089 0.00070 2.54259 R6 2.08259 0.00101 -0.00074 0.00182 0.00108 2.08366 R7 2.59554 0.00024 -0.00118 -0.00258 -0.00376 2.59178 R8 2.08295 0.00090 -0.00067 0.00145 0.00078 2.08373 R9 2.59449 0.00102 -0.00133 -0.00077 -0.00210 2.59239 R10 2.68766 0.00051 -0.00116 0.00020 -0.00096 2.68671 R11 2.68784 0.00008 -0.00116 -0.00078 -0.00194 2.68590 R12 2.11107 0.00034 -0.00054 0.00061 0.00007 2.11114 R13 2.11311 0.00060 -0.00100 0.00066 -0.00034 2.11278 R14 2.11005 0.00023 -0.00052 0.00033 -0.00019 2.10986 R15 2.11302 0.00064 -0.00106 0.00079 -0.00027 2.11275 R16 2.11125 0.00027 -0.00051 0.00043 -0.00008 2.11117 R17 2.11008 0.00017 -0.00054 0.00016 -0.00038 2.10970 A1 2.00531 0.00019 -0.00070 0.00013 -0.00059 2.00472 A2 2.10701 0.00033 0.00229 0.00188 0.00415 2.11116 A3 2.17086 -0.00052 -0.00152 -0.00204 -0.00359 2.16727 A4 2.00692 0.00006 -0.00010 0.00015 0.00004 2.00696 A5 2.17026 -0.00057 -0.00179 -0.00291 -0.00470 2.16556 A6 2.10592 0.00051 0.00187 0.00280 0.00466 2.11058 A7 2.19025 -0.00010 -0.00085 -0.00002 -0.00113 2.18912 A8 2.20380 0.00035 0.00175 0.00204 0.00353 2.20733 A9 1.88877 -0.00023 -0.00097 -0.00088 -0.00210 1.88667 A10 2.19009 -0.00028 -0.00040 -0.00102 -0.00148 2.18861 A11 2.20304 0.00072 0.00115 0.00358 0.00466 2.20771 A12 1.88978 -0.00044 -0.00070 -0.00216 -0.00292 1.88686 A13 2.03853 0.00030 -0.00012 0.00047 0.00035 2.03888 A14 2.04042 -0.00074 0.00078 -0.00377 -0.00299 2.03743 A15 1.92102 0.00009 -0.00075 0.00053 -0.00022 1.92080 A16 1.81294 -0.00011 -0.00014 -0.00044 -0.00058 1.81236 A17 1.94047 -0.00032 0.00068 -0.00154 -0.00086 1.93962 A18 1.92877 0.00032 0.00071 0.00354 0.00425 1.93301 A19 1.92555 0.00006 0.00025 0.00018 0.00043 1.92598 A20 1.93251 -0.00004 -0.00079 -0.00224 -0.00303 1.92947 A21 1.81255 -0.00007 -0.00045 0.00002 -0.00043 1.81212 A22 1.92124 0.00011 -0.00050 0.00073 0.00024 1.92147 A23 1.94092 -0.00050 0.00067 -0.00289 -0.00222 1.93870 A24 1.92918 0.00033 0.00075 0.00378 0.00453 1.93371 A25 1.93154 0.00008 -0.00094 -0.00139 -0.00233 1.92921 A26 1.92580 0.00005 0.00043 -0.00019 0.00023 1.92604 D1 -0.25289 0.00015 -0.00078 0.00884 0.00807 -0.24482 D2 2.87528 0.00025 -0.00371 0.01179 0.00809 2.88337 D3 2.88694 -0.00014 0.00541 -0.00485 0.00055 2.88749 D4 -0.26808 -0.00004 0.00247 -0.00190 0.00057 -0.26751 D5 -3.14108 -0.00033 -0.00021 -0.02812 -0.02833 3.11378 D6 -0.03204 0.00036 -0.00397 0.02262 0.01865 -0.01339 D7 0.00238 -0.00002 -0.00670 -0.01367 -0.02037 -0.01799 D8 3.11142 0.00067 -0.01045 0.03707 0.02661 3.13803 D9 -0.01119 -0.00006 0.00699 0.00630 0.01329 0.00210 D10 -3.12474 -0.00027 0.00490 -0.01437 -0.00947 -3.13421 D11 3.11626 0.00004 0.00389 0.00938 0.01327 3.12953 D12 0.00271 -0.00017 0.00181 -0.01129 -0.00949 -0.00677 D13 0.13396 -0.00054 -0.02303 -0.07212 -0.09515 0.03881 D14 -3.03554 0.00005 -0.02626 -0.02862 -0.05487 -3.09041 D15 -0.13293 0.00028 0.02634 0.05575 0.08209 -0.05083 D16 3.03272 0.00011 0.02456 0.03802 0.06258 3.09530 D17 1.24858 -0.00074 -0.00916 -0.06372 -0.07288 1.17569 D18 -2.96947 -0.00039 -0.00877 -0.05959 -0.06835 -3.03783 D19 -0.89046 -0.00065 -0.00944 -0.06326 -0.07270 -0.96315 D20 2.97825 0.00038 0.01068 0.05973 0.07042 3.04866 D21 -1.23943 0.00077 0.01107 0.06450 0.07558 -1.16385 D22 0.90038 0.00057 0.01172 0.06280 0.07452 0.97490 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.142541 0.001800 NO RMS Displacement 0.047327 0.001200 NO Predicted change in Energy=-2.078794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518104 2.327708 0.586091 2 1 0 -2.586523 2.447164 0.344086 3 6 0 -1.032293 0.971844 0.531371 4 1 0 -1.815635 0.197777 0.495720 5 6 0 -0.759882 3.389359 0.913665 6 1 0 0.306323 3.351756 1.192193 7 6 0 0.270991 0.638361 0.507887 8 1 0 1.112901 1.350119 0.529208 9 8 0 0.787326 -0.631179 0.447978 10 8 0 -1.170851 4.696333 0.976667 11 6 0 -0.144773 -1.704501 0.470943 12 1 0 -0.752168 -1.704524 -0.466681 13 1 0 0.499164 -2.616821 0.525855 14 1 0 -0.810585 -1.640342 1.364884 15 6 0 -2.544490 4.948145 0.712372 16 1 0 -2.660050 6.041107 0.917437 17 1 0 -2.778292 4.718103 -0.355575 18 1 0 -3.199938 4.350973 1.390708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101978 0.000000 3 C 1.441309 2.151110 0.000000 4 H 2.152509 2.382646 1.101851 0.000000 5 C 1.345105 2.132784 2.462668 3.387549 0.000000 6 H 2.178203 3.147401 2.809370 3.864630 1.102627 7 C 2.461883 3.385851 1.345479 2.132668 2.965695 8 H 2.807330 3.863097 2.178291 3.147274 2.795286 9 O 3.753543 4.568352 2.426448 2.732188 4.333064 10 O 2.425597 2.731858 3.753572 4.569908 1.371512 11 C 4.261221 4.818149 2.820313 2.532007 5.149929 12 H 4.237202 4.610718 2.870109 2.382421 5.277600 13 H 5.340539 5.932828 3.901783 3.644334 6.148967 14 H 4.105182 4.572056 2.750893 2.268095 5.050154 15 C 2.817110 2.528301 4.257989 4.810838 2.378058 16 H 3.899124 3.640132 5.338170 5.919069 3.262272 17 H 2.861608 2.384002 4.227250 4.699442 2.729562 18 H 2.751287 2.257473 4.105564 4.468370 2.665735 6 7 8 9 10 6 H 0.000000 7 C 2.798578 0.000000 8 H 2.257580 1.102663 0.000000 9 O 4.080317 1.371831 2.009512 0.000000 10 O 2.009075 4.331951 4.075891 5.700557 0.000000 11 C 5.127322 2.379754 3.303913 1.421745 6.502251 12 H 5.425702 2.736010 3.714986 2.087753 6.574916 13 H 6.008753 3.263219 4.014137 2.007954 7.514945 14 H 5.118432 2.663970 3.652534 2.100582 6.358770 15 C 3.302397 5.151989 5.133795 6.503826 1.421318 16 H 4.013411 6.160227 6.032516 7.524904 2.007396 17 H 3.711784 5.166042 5.221833 6.478745 2.087872 18 H 3.651261 5.158509 5.324273 6.450492 2.099499 11 12 13 14 15 11 C 0.000000 12 H 1.117169 0.000000 13 H 1.118033 1.839360 0.000000 14 H 1.116491 1.833620 1.836552 0.000000 15 C 7.076343 6.990036 8.156429 6.844002 0.000000 16 H 8.156005 8.096332 9.224624 7.913620 1.118021 17 H 6.990594 6.735553 8.082064 6.874713 1.117181 18 H 6.844616 6.790473 7.936088 6.450235 1.116407 16 17 18 16 H 0.000000 17 H 1.839804 0.000000 18 H 1.836305 1.833595 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.721302 0.499209 0.036413 2 1 0 -1.183655 1.488010 0.187599 3 6 0 0.719663 0.502438 0.005111 4 1 0 1.180588 1.496857 -0.107826 5 6 0 -1.477872 -0.602674 -0.114469 6 1 0 -1.095224 -1.621047 -0.294140 7 6 0 1.478672 -0.602732 0.118324 8 1 0 1.097035 -1.629470 0.244929 9 8 0 2.849382 -0.656136 0.103370 10 8 0 -2.847923 -0.660641 -0.089083 11 6 0 3.536798 0.569860 -0.110524 12 1 0 3.385066 1.251341 0.761616 13 1 0 4.609149 0.264411 -0.192759 14 1 0 3.196439 1.063129 -1.052539 15 6 0 -3.537283 0.572297 0.068371 16 1 0 -4.614168 0.292044 -0.040006 17 1 0 -3.338019 0.996634 1.082435 18 1 0 -3.240943 1.301916 -0.722960 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0089307 0.7009377 0.6579165 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8205296677 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.921196276165E-01 A.U. after 12 cycles Convg = 0.5004D-08 -V/T = 0.9970 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 -0.000518419 -0.000302885 -0.000091299 2 1 -0.000206650 0.000234174 -0.000258605 3 6 0.000204656 -0.000230260 -0.000280954 4 1 -0.000142454 -0.000269963 -0.000187676 5 6 0.000396971 -0.001484203 0.000715594 6 1 0.001026376 -0.000078522 -0.000420479 7 6 -0.000774092 0.000893909 0.000107867 8 1 0.000594940 0.000615780 -0.000315793 9 8 0.001290075 -0.001050641 0.001107101 10 8 0.000246292 0.001743939 0.001236037 11 6 -0.000637330 -0.000417813 -0.000864160 12 1 -0.000528295 -0.000132893 -0.000032683 13 1 0.000463517 -0.000552758 -0.000220093 14 1 0.000023135 0.000282281 0.000454534 15 6 -0.000883741 0.000422427 -0.001132259 16 1 -0.000020839 0.000786237 -0.000135761 17 1 -0.000495663 -0.000178388 -0.000181193 18 1 -0.000038481 -0.000280422 0.000499822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743939 RMS 0.000635531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002746920 RMS 0.000636246 Search for a local minimum. Step number 7 out of a maximum of 75 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= -2.46D-04 DEPred=-2.08D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.7327D+00 7.1856D-01 Trust test= 1.19D+00 RLast= 2.40D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.01295 0.01296 0.01530 0.01879 Eigenvalues --- 0.02054 0.02069 0.02071 0.02089 0.02286 Eigenvalues --- 0.02917 0.10169 0.10339 0.10779 0.10857 Eigenvalues --- 0.15023 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16084 0.16149 0.16351 0.16637 Eigenvalues --- 0.21984 0.22038 0.22266 0.24901 0.25871 Eigenvalues --- 0.29762 0.35324 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.37349 Eigenvalues --- 0.38614 0.40991 0.41547 0.42206 0.44893 Eigenvalues --- 0.45594 0.51772 0.96172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.65766378D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31561 -0.31561 Iteration 1 RMS(Cart)= 0.06013244 RMS(Int)= 0.00170352 Iteration 2 RMS(Cart)= 0.00215568 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00002574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08244 0.00028 0.00002 -0.00057 -0.00055 2.08189 R2 2.72368 0.00099 0.00003 0.00119 0.00123 2.72490 R3 2.54188 0.00101 0.00013 0.00119 0.00132 2.54320 R4 2.08220 0.00030 -0.00008 -0.00067 -0.00075 2.08145 R5 2.54259 0.00050 0.00022 -0.00016 0.00006 2.54265 R6 2.08366 0.00089 0.00034 0.00127 0.00161 2.08528 R7 2.59178 0.00275 -0.00119 0.00464 0.00345 2.59523 R8 2.08373 0.00085 0.00025 0.00109 0.00133 2.08506 R9 2.59239 0.00194 -0.00066 0.00160 0.00094 2.59333 R10 2.68671 0.00105 -0.00030 0.00065 0.00035 2.68705 R11 2.68590 0.00170 -0.00061 0.00292 0.00231 2.68821 R12 2.11114 0.00031 0.00002 -0.00062 -0.00059 2.11055 R13 2.11278 0.00071 -0.00011 -0.00004 -0.00014 2.11263 R14 2.10986 0.00037 -0.00006 -0.00043 -0.00049 2.10937 R15 2.11275 0.00075 -0.00009 0.00009 0.00000 2.11275 R16 2.11117 0.00031 -0.00003 -0.00057 -0.00059 2.11057 R17 2.10970 0.00048 -0.00012 -0.00006 -0.00017 2.10953 A1 2.00472 0.00008 -0.00019 0.00115 0.00095 2.00567 A2 2.11116 -0.00029 0.00131 -0.00052 0.00078 2.11193 A3 2.16727 0.00021 -0.00113 -0.00055 -0.00169 2.16558 A4 2.00696 -0.00014 0.00001 0.00092 0.00093 2.00789 A5 2.16556 0.00048 -0.00148 0.00025 -0.00123 2.16433 A6 2.11058 -0.00034 0.00147 -0.00117 0.00030 2.11088 A7 2.18912 -0.00017 -0.00036 -0.00193 -0.00240 2.18672 A8 2.20733 0.00009 0.00111 -0.00023 0.00077 2.20809 A9 1.88667 0.00009 -0.00066 0.00248 0.00170 1.88837 A10 2.18861 0.00002 -0.00047 -0.00027 -0.00076 2.18785 A11 2.20771 -0.00020 0.00147 -0.00262 -0.00117 2.20653 A12 1.88686 0.00018 -0.00092 0.00288 0.00194 1.88880 A13 2.03888 0.00004 0.00011 -0.00472 -0.00461 2.03427 A14 2.03743 0.00092 -0.00094 0.00081 -0.00014 2.03730 A15 1.92080 0.00070 -0.00007 0.00448 0.00441 1.92522 A16 1.81236 -0.00005 -0.00018 0.00063 0.00044 1.81280 A17 1.93962 -0.00074 -0.00027 -0.00573 -0.00600 1.93362 A18 1.93301 -0.00006 0.00134 0.00158 0.00291 1.93592 A19 1.92598 -0.00006 0.00014 -0.00079 -0.00066 1.92533 A20 1.92947 0.00022 -0.00096 -0.00006 -0.00102 1.92845 A21 1.81212 0.00002 -0.00014 0.00101 0.00086 1.81298 A22 1.92147 0.00072 0.00007 0.00498 0.00505 1.92653 A23 1.93870 -0.00062 -0.00070 -0.00475 -0.00545 1.93324 A24 1.93371 -0.00015 0.00143 0.00064 0.00206 1.93578 A25 1.92921 0.00015 -0.00074 -0.00078 -0.00152 1.92769 A26 1.92604 -0.00010 0.00007 -0.00097 -0.00090 1.92514 D1 -0.24482 -0.00005 0.00255 -0.00233 0.00021 -0.24461 D2 2.88337 -0.00002 0.00255 -0.00247 0.00008 2.88345 D3 2.88749 0.00005 0.00017 0.00781 0.00799 2.89547 D4 -0.26751 0.00009 0.00018 0.00768 0.00786 -0.25965 D5 3.11378 0.00050 -0.00894 0.02242 0.01347 3.12725 D6 -0.01339 -0.00015 0.00589 -0.01005 -0.00415 -0.01754 D7 -0.01799 0.00039 -0.00643 0.01168 0.00524 -0.01275 D8 3.13803 -0.00026 0.00840 -0.02079 -0.01238 3.12565 D9 0.00210 -0.00030 0.00419 -0.00614 -0.00194 0.00015 D10 -3.13421 -0.00010 -0.00299 -0.00380 -0.00679 -3.14099 D11 3.12953 -0.00026 0.00419 -0.00626 -0.00207 3.12745 D12 -0.00677 -0.00006 -0.00299 -0.00392 -0.00692 -0.01369 D13 0.03881 0.00028 -0.03003 -0.03157 -0.06159 -0.02278 D14 -3.09041 -0.00027 -0.01732 -0.05937 -0.07670 3.11607 D15 -0.05083 -0.00016 0.02591 0.03890 0.06481 0.01398 D16 3.09530 0.00001 0.01975 0.04091 0.06066 -3.12723 D17 1.17569 -0.00052 -0.02300 -0.06203 -0.08504 1.09065 D18 -3.03783 -0.00029 -0.02157 -0.05770 -0.07927 -3.11709 D19 -0.96315 -0.00042 -0.02294 -0.06023 -0.08317 -1.04633 D20 3.04866 0.00033 0.02222 0.06188 0.08410 3.13276 D21 -1.16385 0.00051 0.02385 0.06558 0.08944 -1.07441 D22 0.97490 0.00045 0.02352 0.06456 0.08807 1.06297 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.219265 0.001800 NO RMS Displacement 0.060238 0.001200 NO Predicted change in Energy=-1.289792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528208 2.318351 0.639182 2 1 0 -2.600723 2.432695 0.414792 3 6 0 -1.035532 0.964594 0.577116 4 1 0 -1.813993 0.185695 0.554346 5 6 0 -0.766600 3.384684 0.945898 6 1 0 0.307995 3.350282 1.194360 7 6 0 0.269484 0.640004 0.532667 8 1 0 1.106689 1.358666 0.538383 9 8 0 0.792333 -0.627387 0.472361 10 8 0 -1.178098 4.693709 1.002295 11 6 0 -0.141369 -1.699242 0.437636 12 1 0 -0.771718 -1.634536 -0.482060 13 1 0 0.501264 -2.613819 0.417592 14 1 0 -0.784907 -1.693752 1.349668 15 6 0 -2.539323 4.950968 0.679029 16 1 0 -2.639420 6.057754 0.801407 17 1 0 -2.753610 4.645288 -0.373603 18 1 0 -3.221143 4.417428 1.383739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101686 0.000000 3 C 1.441958 2.152091 0.000000 4 H 2.153392 2.384834 1.101456 0.000000 5 C 1.345803 2.133627 2.462754 3.388787 0.000000 6 H 2.178244 3.148068 2.806699 3.863556 1.103481 7 C 2.461685 3.386107 1.345511 2.132544 2.962683 8 H 2.806037 3.861828 2.178509 3.147460 2.789270 9 O 3.753680 4.569491 2.426204 2.731439 4.330267 10 O 2.428323 2.735179 3.755982 4.574628 1.373339 11 C 4.254998 4.808519 2.813362 2.522753 5.147383 12 H 4.177892 4.548843 2.819029 2.339597 5.218396 13 H 5.337993 5.923651 3.897721 3.635436 6.153749 14 H 4.141770 4.604210 2.779650 2.285580 5.094495 15 C 2.820392 2.532842 4.261802 4.821772 2.380549 16 H 3.904387 3.645822 5.344441 5.934935 3.267054 17 H 2.818152 2.353828 4.171711 4.651015 2.697854 18 H 2.797591 2.294110 4.165285 4.536026 2.698713 6 7 8 9 10 6 H 0.000000 7 C 2.790148 0.000000 8 H 2.243826 1.103368 0.000000 9 O 4.071574 1.372329 2.011861 0.000000 10 O 2.012500 4.329962 4.069150 5.698902 0.000000 11 C 5.125647 2.376953 3.304331 1.421928 6.501037 12 H 5.368852 2.699501 3.678175 2.090819 6.512691 13 H 6.017577 3.264097 4.020171 2.008391 7.520778 14 H 5.163414 2.688057 3.681519 2.096304 6.408973 15 C 3.306808 5.147352 5.120334 6.500822 1.422539 16 H 4.021451 6.155157 6.015309 7.521722 2.009088 17 H 3.675456 5.099287 5.151263 6.410185 2.092291 18 H 3.691813 5.213227 5.366636 6.510665 2.096632 11 12 13 14 15 11 C 0.000000 12 H 1.116856 0.000000 13 H 1.117957 1.840883 0.000000 14 H 1.116232 1.832732 1.835626 0.000000 15 C 7.073454 6.916749 8.157176 6.905074 0.000000 16 H 8.157425 8.019160 9.230785 7.989096 1.118021 17 H 6.909051 6.586034 7.994675 6.857761 1.116868 18 H 6.913305 6.790225 8.014249 6.578977 1.116315 16 17 18 16 H 0.000000 17 H 1.840856 0.000000 18 H 1.835261 1.832691 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.719035 0.504806 -0.010644 2 1 0 -1.179699 1.498143 0.110941 3 6 0 0.722724 0.502580 -0.034426 4 1 0 1.188308 1.491303 -0.171774 5 6 0 -1.476855 -0.601250 -0.126983 6 1 0 -1.091884 -1.626271 -0.264099 7 6 0 1.476090 -0.602452 0.113033 8 1 0 1.088105 -1.623768 0.267309 9 8 0 2.847069 -0.661776 0.099376 10 8 0 -2.848564 -0.659227 -0.093631 11 6 0 3.535009 0.570813 -0.071916 12 1 0 3.313537 1.259779 0.778756 13 1 0 4.613682 0.277106 -0.077297 14 1 0 3.255438 1.049209 -1.040911 15 6 0 -3.536104 0.569356 0.110064 16 1 0 -4.615582 0.279004 0.090233 17 1 0 -3.260011 1.010397 1.098319 18 1 0 -3.310908 1.289997 -0.712203 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9899753 0.7015452 0.6583712 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8233359420 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922374656979E-01 A.U. after 12 cycles Convg = 0.4954D-08 -V/T = 0.9969 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 0.000318979 0.000324845 -0.000267155 2 1 -0.000363440 0.000269069 0.000066172 3 6 0.000131688 0.000555212 0.000049134 4 1 -0.000404794 -0.000275444 -0.000059543 5 6 -0.000149741 -0.000242311 -0.000747794 6 1 0.000062335 0.000237187 0.000334094 7 6 -0.000109276 0.001117679 0.000224663 8 1 0.000293876 0.000024678 -0.000033009 9 8 0.000802647 -0.000547914 0.000216963 10 8 -0.000034842 -0.000033624 0.000581350 11 6 -0.000224642 -0.000646840 -0.000229745 12 1 -0.000321540 -0.000330537 -0.000289916 13 1 0.000456442 -0.000502620 -0.000367710 14 1 -0.000357654 0.000193313 0.000673926 15 6 0.000072023 -0.000303431 -0.000128249 16 1 0.000229096 0.000648304 -0.000222605 17 1 -0.000245857 0.000029378 -0.000296088 18 1 -0.000155299 -0.000516944 0.000495512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117679 RMS 0.000383896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001829506 RMS 0.000492409 Search for a local minimum. Step number 8 out of a maximum of 75 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 6 7 8 DE= -1.18D-04 DEPred=-1.29D-04 R= 9.14D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.7327D+00 7.4474D-01 Trust test= 9.14D-01 RLast= 2.48D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.01296 0.01297 0.01510 0.01890 Eigenvalues --- 0.02054 0.02069 0.02072 0.02085 0.02235 Eigenvalues --- 0.03068 0.10181 0.10350 0.10851 0.10866 Eigenvalues --- 0.15099 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16061 0.16067 0.16098 0.16333 0.16584 Eigenvalues --- 0.22012 0.22054 0.22305 0.25725 0.26279 Eigenvalues --- 0.29946 0.34791 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37289 0.37339 Eigenvalues --- 0.38773 0.40991 0.42073 0.43159 0.44885 Eigenvalues --- 0.46289 0.51755 0.93592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.76983618D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86321 0.30355 -0.16677 Iteration 1 RMS(Cart)= 0.01127615 RMS(Int)= 0.00003929 Iteration 2 RMS(Cart)= 0.00009531 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08189 0.00037 0.00009 0.00064 0.00073 2.08262 R2 2.72490 0.00047 -0.00015 -0.00009 -0.00024 2.72467 R3 2.54320 -0.00027 -0.00011 -0.00121 -0.00132 2.54188 R4 2.08145 0.00048 0.00006 0.00091 0.00097 2.08242 R5 2.54265 0.00068 0.00011 0.00021 0.00031 2.54296 R6 2.08528 0.00013 -0.00004 0.00032 0.00028 2.08555 R7 2.59523 -0.00011 -0.00110 0.00005 -0.00104 2.59419 R8 2.08506 0.00024 -0.00005 0.00059 0.00054 2.08560 R9 2.59333 0.00183 -0.00048 0.00266 0.00218 2.59551 R10 2.68705 0.00127 -0.00021 0.00158 0.00138 2.68843 R11 2.68821 0.00010 -0.00064 0.00006 -0.00057 2.68764 R12 2.11055 0.00040 0.00009 0.00047 0.00056 2.11112 R13 2.11263 0.00068 -0.00004 0.00122 0.00118 2.11381 R14 2.10937 0.00076 0.00004 0.00130 0.00133 2.11071 R15 2.11275 0.00060 -0.00005 0.00103 0.00099 2.11374 R16 2.11057 0.00032 0.00007 0.00034 0.00041 2.11098 R17 2.10953 0.00065 -0.00004 0.00119 0.00115 2.11068 A1 2.00567 -0.00003 -0.00023 0.00070 0.00046 2.00614 A2 2.11193 -0.00054 0.00059 -0.00210 -0.00152 2.11041 A3 2.16558 0.00057 -0.00037 0.00140 0.00102 2.16660 A4 2.00789 -0.00044 -0.00012 -0.00125 -0.00137 2.00652 A5 2.16433 0.00070 -0.00062 0.00226 0.00164 2.16597 A6 2.11088 -0.00026 0.00074 -0.00099 -0.00025 2.11063 A7 2.18672 0.00050 0.00014 0.00214 0.00226 2.18898 A8 2.20809 -0.00043 0.00048 -0.00211 -0.00166 2.20644 A9 1.88837 -0.00007 -0.00058 -0.00002 -0.00063 1.88773 A10 2.18785 -0.00001 -0.00014 0.00090 0.00074 2.18859 A11 2.20653 0.00039 0.00094 -0.00029 0.00063 2.20717 A12 1.88880 -0.00037 -0.00075 -0.00061 -0.00137 1.88742 A13 2.03427 0.00172 0.00069 0.00228 0.00297 2.03724 A14 2.03730 -0.00019 -0.00048 -0.00139 -0.00187 2.03543 A15 1.92522 0.00059 -0.00064 0.00339 0.00275 1.92796 A16 1.81280 -0.00019 -0.00016 -0.00104 -0.00120 1.81160 A17 1.93362 -0.00034 0.00068 -0.00287 -0.00219 1.93142 A18 1.93592 -0.00032 0.00031 -0.00161 -0.00130 1.93462 A19 1.92533 -0.00002 0.00016 -0.00001 0.00015 1.92548 A20 1.92845 0.00027 -0.00037 0.00210 0.00173 1.93018 A21 1.81298 -0.00029 -0.00019 -0.00154 -0.00173 1.81125 A22 1.92653 0.00040 -0.00065 0.00256 0.00190 1.92843 A23 1.93324 -0.00045 0.00038 -0.00298 -0.00260 1.93064 A24 1.93578 -0.00016 0.00047 -0.00104 -0.00057 1.93521 A25 1.92769 0.00043 -0.00018 0.00267 0.00249 1.93018 A26 1.92514 0.00005 0.00016 0.00024 0.00040 1.92554 D1 -0.24461 0.00012 0.00132 0.00242 0.00373 -0.24088 D2 2.88345 0.00016 0.00134 0.00429 0.00563 2.88908 D3 2.89547 -0.00016 -0.00100 -0.00252 -0.00352 2.89196 D4 -0.25965 -0.00011 -0.00098 -0.00064 -0.00163 -0.26127 D5 3.12725 -0.00018 -0.00657 0.00019 -0.00637 3.12087 D6 -0.01754 0.00025 0.00368 0.00295 0.00663 -0.01091 D7 -0.01275 0.00011 -0.00411 0.00541 0.00129 -0.01146 D8 3.12565 0.00054 0.00613 0.00816 0.01429 3.13994 D9 0.00015 -0.00015 0.00248 -0.00538 -0.00290 -0.00275 D10 -3.14099 -0.00008 -0.00065 -0.00022 -0.00087 3.14133 D11 3.12745 -0.00010 0.00250 -0.00341 -0.00091 3.12654 D12 -0.01369 -0.00003 -0.00064 0.00176 0.00113 -0.01256 D13 -0.02278 0.00010 -0.00744 0.00665 -0.00080 -0.02357 D14 3.11607 0.00047 0.00134 0.00902 0.01036 3.12643 D15 0.01398 -0.00029 0.00482 -0.00868 -0.00385 0.01013 D16 -3.12723 -0.00024 0.00214 -0.00424 -0.00211 -3.12933 D17 1.09065 -0.00003 -0.00052 -0.01443 -0.01495 1.07570 D18 -3.11709 -0.00023 -0.00056 -0.01525 -0.01581 -3.13290 D19 -1.04633 -0.00018 -0.00075 -0.01478 -0.01553 -1.06185 D20 3.13276 0.00022 0.00024 0.01544 0.01568 -3.13474 D21 -1.07441 0.00006 0.00037 0.01460 0.01497 -1.05944 D22 1.06297 0.00010 0.00038 0.01463 0.01501 1.07798 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.034085 0.001800 NO RMS Displacement 0.011284 0.001200 NO Predicted change in Energy=-3.457608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523403 2.324222 0.624703 2 1 0 -2.595333 2.440719 0.396755 3 6 0 -1.033242 0.969487 0.567121 4 1 0 -1.814613 0.192920 0.539975 5 6 0 -0.763941 3.389017 0.938929 6 1 0 0.308492 3.355842 1.197350 7 6 0 0.271004 0.639838 0.533595 8 1 0 1.111585 1.354941 0.543410 9 8 0 0.790724 -0.630344 0.478909 10 8 0 -1.179946 4.695538 1.005901 11 6 0 -0.143343 -1.702793 0.442555 12 1 0 -0.781437 -1.634163 -0.471862 13 1 0 0.500875 -2.616682 0.410722 14 1 0 -0.779663 -1.702518 1.360513 15 6 0 -2.542291 4.947837 0.684786 16 1 0 -2.642245 6.055961 0.799719 17 1 0 -2.760969 4.635137 -0.365106 18 1 0 -3.219131 4.416425 1.396832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102073 0.000000 3 C 1.441832 2.152598 0.000000 4 H 2.152772 2.383827 1.101968 0.000000 5 C 1.345106 2.132421 2.462700 3.387936 0.000000 6 H 2.178992 3.148111 2.809293 3.865720 1.103628 7 C 2.462792 3.387888 1.345678 2.132973 2.965366 8 H 2.808786 3.865445 2.179316 3.148482 2.794907 9 O 3.755782 4.572040 2.427775 2.732997 4.334036 10 O 2.426194 2.731042 3.754665 4.570936 1.372786 11 C 4.260820 4.814876 2.819311 2.529103 5.153451 12 H 4.173941 4.544158 2.814585 2.330129 5.217565 13 H 5.343783 5.929924 3.903663 3.643083 6.160129 14 H 4.160432 4.625137 2.798818 2.310214 5.108983 15 C 2.815156 2.524167 4.256565 4.812455 2.378453 16 H 3.899785 3.637934 5.339964 5.926862 3.264965 17 H 2.802074 2.328806 4.158255 4.631204 2.690993 18 H 2.801605 2.300585 4.165082 4.532644 2.700592 6 7 8 9 10 6 H 0.000000 7 C 2.796186 0.000000 8 H 2.253043 1.103651 0.000000 9 O 4.079017 1.373485 2.012080 0.000000 10 O 2.011687 4.333247 4.077328 5.703181 0.000000 11 C 5.134555 2.380733 3.306773 1.422656 6.506192 12 H 5.373488 2.699937 3.680904 2.093636 6.512120 13 H 6.027175 3.266935 4.020493 2.008532 7.526484 14 H 5.176650 2.697096 3.686805 2.095924 6.420366 15 C 3.305168 5.147460 5.126374 6.501344 1.422235 16 H 4.019404 6.155667 6.021340 7.522956 2.007880 17 H 3.674161 5.095384 5.155751 6.407197 2.093548 18 H 3.689004 5.214290 5.371789 6.510867 2.094995 11 12 13 14 15 11 C 0.000000 12 H 1.117154 0.000000 13 H 1.118581 1.840821 0.000000 14 H 1.116937 1.833650 1.837818 0.000000 15 C 7.074214 6.910946 8.158304 6.913081 0.000000 16 H 8.159065 8.013585 9.232837 7.998606 1.118543 17 H 6.904610 6.575262 7.989394 6.860700 1.117083 18 H 6.914907 6.785572 8.017197 6.587396 1.116925 16 17 18 16 H 0.000000 17 H 1.841102 0.000000 18 H 1.837776 1.833623 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.721561 0.500585 0.002237 2 1 0 -1.183796 1.493608 0.123924 3 6 0 0.719998 0.500226 -0.025871 4 1 0 1.182779 1.490954 -0.162344 5 6 0 -1.479166 -0.604330 -0.118215 6 1 0 -1.096709 -1.629606 -0.261501 7 6 0 1.477063 -0.603418 0.114380 8 1 0 1.093198 -1.626676 0.268123 9 8 0 2.849256 -0.659812 0.095204 10 8 0 -2.850709 -0.658482 -0.096305 11 6 0 3.537876 0.572864 -0.078753 12 1 0 3.309540 1.270091 0.763725 13 1 0 4.617125 0.278951 -0.070832 14 1 0 3.265667 1.042003 -1.055154 15 6 0 -3.534078 0.573271 0.100025 16 1 0 -4.614338 0.283368 0.088391 17 1 0 -3.253354 1.023873 1.082891 18 1 0 -3.309286 1.284601 -0.731238 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9918267 0.7010053 0.6578218 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7880374101 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922710407723E-01 A.U. after 11 cycles Convg = 0.4471D-08 -V/T = 0.9969 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 -0.000232410 -0.000566350 -0.000142994 2 1 -0.000158755 0.000034030 -0.000066049 3 6 0.000343561 -0.000060241 -0.000174380 4 1 -0.000073280 -0.000204606 -0.000048181 5 6 0.000729746 -0.000214062 0.000430916 6 1 0.000085636 0.000063774 -0.000055288 7 6 -0.000094580 -0.000098486 0.000053021 8 1 0.000062402 -0.000079463 0.000014865 9 8 -0.000059976 0.000050542 0.000063211 10 8 0.000089103 0.000526804 0.000101353 11 6 -0.000019293 0.000164838 0.000053853 12 1 -0.000053025 -0.000140984 -0.000049100 13 1 0.000162538 -0.000165248 -0.000216624 14 1 -0.000114785 0.000153594 0.000194946 15 6 -0.000331495 0.000297082 -0.000023268 16 1 -0.000040738 0.000318118 -0.000182264 17 1 -0.000190464 0.000117086 -0.000139950 18 1 -0.000104186 -0.000196426 0.000185930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729746 RMS 0.000213574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001183617 RMS 0.000296622 Search for a local minimum. Step number 9 out of a maximum of 75 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 6 7 8 9 DE= -3.36D-05 DEPred=-3.46D-05 R= 9.71D-01 SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.7327D+00 1.3375D-01 Trust test= 9.71D-01 RLast= 4.46D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.01283 0.01296 0.01299 0.01914 Eigenvalues --- 0.02030 0.02062 0.02070 0.02084 0.02172 Eigenvalues --- 0.03083 0.10187 0.10349 0.10830 0.10862 Eigenvalues --- 0.14487 0.15638 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16084 0.16146 0.16231 0.16534 Eigenvalues --- 0.21987 0.22141 0.22415 0.24875 0.28836 Eigenvalues --- 0.29845 0.34083 0.37196 0.37223 0.37230 Eigenvalues --- 0.37230 0.37231 0.37237 0.37255 0.37361 Eigenvalues --- 0.38737 0.40994 0.42146 0.44288 0.44858 Eigenvalues --- 0.50996 0.60456 0.88153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.07302149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21848 -0.13546 -0.21815 0.13514 Iteration 1 RMS(Cart)= 0.01268293 RMS(Int)= 0.00003234 Iteration 2 RMS(Cart)= 0.00009120 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08262 0.00017 0.00011 0.00065 0.00076 2.08338 R2 2.72467 0.00041 0.00004 0.00017 0.00021 2.72488 R3 2.54188 0.00093 -0.00023 0.00164 0.00141 2.54329 R4 2.08242 0.00020 0.00018 0.00073 0.00092 2.08333 R5 2.54296 -0.00009 -0.00002 -0.00062 -0.00064 2.54233 R6 2.08555 0.00007 0.00005 0.00011 0.00016 2.08571 R7 2.59419 0.00118 0.00057 0.00127 0.00183 2.59602 R8 2.08560 0.00000 0.00012 -0.00010 0.00002 2.08562 R9 2.59551 -0.00009 0.00084 -0.00158 -0.00075 2.59477 R10 2.68843 0.00001 0.00046 -0.00084 -0.00038 2.68805 R11 2.68764 0.00077 0.00033 0.00077 0.00109 2.68873 R12 2.11112 0.00006 0.00006 0.00011 0.00018 2.11129 R13 2.11381 0.00023 0.00029 0.00058 0.00087 2.11468 R14 2.11071 0.00023 0.00028 0.00060 0.00087 2.11158 R15 2.11374 0.00030 0.00025 0.00076 0.00101 2.11475 R16 2.11098 0.00014 0.00005 0.00032 0.00037 2.11135 R17 2.11068 0.00028 0.00029 0.00066 0.00095 2.11163 A1 2.00614 -0.00014 0.00026 -0.00068 -0.00042 2.00572 A2 2.11041 -0.00017 -0.00083 -0.00011 -0.00094 2.10947 A3 2.16660 0.00031 0.00057 0.00077 0.00133 2.16793 A4 2.00652 -0.00010 -0.00023 -0.00024 -0.00047 2.00606 A5 2.16597 0.00041 0.00089 0.00107 0.00196 2.16794 A6 2.11063 -0.00030 -0.00066 -0.00081 -0.00147 2.10916 A7 2.18898 -0.00007 0.00045 0.00028 0.00075 2.18973 A8 2.20644 0.00026 -0.00077 0.00132 0.00057 2.20701 A9 1.88773 -0.00019 0.00029 -0.00164 -0.00132 1.88641 A10 2.18859 0.00019 0.00030 0.00150 0.00180 2.19040 A11 2.20717 -0.00017 -0.00059 -0.00052 -0.00110 2.20607 A12 1.88742 -0.00002 0.00026 -0.00097 -0.00070 1.88672 A13 2.03724 -0.00001 0.00022 -0.00080 -0.00059 2.03666 A14 2.03543 0.00110 -0.00002 0.00308 0.00306 2.03849 A15 1.92796 0.00021 0.00100 0.00042 0.00141 1.92938 A16 1.81160 -0.00005 -0.00015 -0.00066 -0.00080 1.81080 A17 1.93142 -0.00020 -0.00086 -0.00082 -0.00168 1.92974 A18 1.93462 -0.00016 -0.00062 -0.00097 -0.00158 1.93304 A19 1.92548 0.00000 -0.00008 0.00024 0.00017 1.92564 A20 1.93018 0.00020 0.00070 0.00174 0.00244 1.93262 A21 1.81125 0.00006 -0.00025 0.00004 -0.00021 1.81104 A22 1.92843 0.00029 0.00080 0.00105 0.00185 1.93028 A23 1.93064 -0.00015 -0.00072 -0.00078 -0.00150 1.92914 A24 1.93521 -0.00026 -0.00056 -0.00153 -0.00209 1.93311 A25 1.93018 0.00010 0.00073 0.00116 0.00189 1.93207 A26 1.92554 -0.00004 -0.00002 0.00006 0.00004 1.92558 D1 -0.24088 0.00000 -0.00026 0.00136 0.00110 -0.23978 D2 2.88908 0.00003 0.00014 0.00406 0.00421 2.89329 D3 2.89196 -0.00001 -0.00018 -0.00162 -0.00180 2.89016 D4 -0.26127 0.00003 0.00022 0.00109 0.00131 -0.25997 D5 3.12087 0.00010 0.00355 -0.00302 0.00054 3.12141 D6 -0.01091 -0.00001 -0.00142 0.00260 0.00119 -0.00972 D7 -0.01146 0.00010 0.00347 0.00013 0.00360 -0.00786 D8 3.13994 -0.00001 -0.00150 0.00575 0.00424 -3.13900 D9 -0.00275 -0.00007 -0.00259 0.00009 -0.00250 -0.00525 D10 3.14133 -0.00009 0.00053 -0.00487 -0.00434 3.13699 D11 3.12654 -0.00003 -0.00216 0.00296 0.00079 3.12734 D12 -0.01256 -0.00005 0.00095 -0.00200 -0.00105 -0.01361 D13 -0.02357 0.00017 0.00757 0.00308 0.01065 -0.01292 D14 3.12643 0.00007 0.00331 0.00789 0.01120 3.13763 D15 0.01013 -0.00015 -0.00656 -0.00556 -0.01212 -0.00199 D16 -3.12933 -0.00016 -0.00388 -0.00982 -0.01370 3.14015 D17 1.07570 -0.00001 -0.00048 -0.00436 -0.00484 1.07086 D18 -3.13290 -0.00012 -0.00080 -0.00566 -0.00646 -3.13936 D19 -1.06185 -0.00002 -0.00047 -0.00440 -0.00487 -1.06672 D20 -3.13474 0.00011 0.00089 0.00436 0.00525 -3.12949 D21 -1.05944 -0.00002 0.00048 0.00310 0.00358 -1.05586 D22 1.07798 0.00003 0.00052 0.00335 0.00387 1.08185 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.044646 0.001800 NO RMS Displacement 0.012675 0.001200 NO Predicted change in Energy=-1.063055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518895 2.324000 0.609568 2 1 0 -2.589841 2.440500 0.375145 3 6 0 -1.028097 0.969400 0.551465 4 1 0 -1.809846 0.192845 0.516349 5 6 0 -0.763350 3.389353 0.934365 6 1 0 0.307604 3.357963 1.199416 7 6 0 0.275455 0.637400 0.529738 8 1 0 1.118553 1.349370 0.548592 9 8 0 0.791732 -0.633960 0.479945 10 8 0 -1.182401 4.695637 1.006633 11 6 0 -0.145580 -1.703527 0.450830 12 1 0 -0.789699 -1.635735 -0.459532 13 1 0 0.496712 -2.619183 0.414873 14 1 0 -0.775763 -1.698417 1.373557 15 6 0 -2.546701 4.949913 0.692894 16 1 0 -2.643853 6.058946 0.806640 17 1 0 -2.773609 4.637985 -0.355686 18 1 0 -3.219301 4.418893 1.410018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102475 0.000000 3 C 1.441944 2.152736 0.000000 4 H 2.152943 2.383335 1.102453 0.000000 5 C 1.345853 2.132866 2.464321 3.389330 0.000000 6 H 2.180160 3.149023 2.812325 3.868869 1.103711 7 C 2.463875 3.388951 1.345340 2.132202 2.969189 8 H 2.812429 3.869475 2.180021 3.148668 2.802126 9 O 3.755706 4.571469 2.426449 2.730044 4.337260 10 O 2.428075 2.732270 3.757104 4.572658 1.373755 11 C 4.258189 4.811767 2.816647 2.523946 5.152949 12 H 4.165838 4.533530 2.804581 2.310140 5.214897 13 H 5.341875 5.926954 3.901490 3.638407 6.161179 14 H 4.161221 4.627995 2.802990 2.319699 5.106706 15 C 2.821125 2.529817 4.262704 4.817034 2.382015 16 H 3.905661 3.644483 5.345958 5.932199 3.267925 17 H 2.803667 2.323107 4.162722 4.631259 2.695266 18 H 2.814370 2.319746 4.175823 4.543643 2.705161 6 7 8 9 10 6 H 0.000000 7 C 2.801957 0.000000 8 H 2.261782 1.103663 0.000000 9 O 4.085030 1.373091 2.011249 0.000000 10 O 2.011629 4.338439 4.086771 5.707819 0.000000 11 C 5.136579 2.379798 3.305718 1.422454 6.506398 12 H 5.375240 2.698212 3.683557 2.094539 6.510770 13 H 6.031380 3.266111 4.019201 2.008079 7.528359 14 H 5.174069 2.696874 3.682120 2.094911 6.417469 15 C 3.307253 5.156447 5.139924 6.509233 1.422814 16 H 4.020035 6.163781 6.033440 7.530270 2.008594 17 H 3.681124 5.107391 5.175098 6.418983 2.095514 18 H 3.689036 5.223782 5.383402 6.518033 2.094819 11 12 13 14 15 11 C 0.000000 12 H 1.117249 0.000000 13 H 1.119043 1.840274 0.000000 14 H 1.117400 1.834213 1.840130 0.000000 15 C 7.077587 6.912734 8.162773 6.913740 0.000000 16 H 8.162351 8.015560 9.237237 7.999240 1.119076 17 H 6.911714 6.580748 7.997202 6.865250 1.117276 18 H 6.917503 6.786509 8.020822 6.587389 1.117426 16 17 18 16 H 0.000000 17 H 1.840372 0.000000 18 H 1.839831 1.834218 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.719834 0.498315 0.015071 2 1 0 -1.181759 1.491354 0.141359 3 6 0 0.721848 0.497920 -0.012400 4 1 0 1.184562 1.490021 -0.142914 5 6 0 -1.479477 -0.605123 -0.114114 6 1 0 -1.099173 -1.630641 -0.261967 7 6 0 1.480626 -0.605345 0.117996 8 1 0 1.100436 -1.631018 0.264700 9 8 0 2.852479 -0.658290 0.093627 10 8 0 -2.852132 -0.657597 -0.097731 11 6 0 3.536363 0.575405 -0.089882 12 1 0 3.306204 1.279488 0.746502 13 1 0 4.616970 0.284898 -0.077687 14 1 0 3.261273 1.034580 -1.070732 15 6 0 -3.538965 0.574401 0.088924 16 1 0 -4.618930 0.281286 0.079390 17 1 0 -3.262070 1.034236 1.068815 18 1 0 -3.313657 1.279448 -0.748206 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9914955 0.7000946 0.6570022 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7285225920 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922787890855E-01 A.U. after 11 cycles Convg = 0.3630D-08 -V/T = 0.9969 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 0.000100345 0.000361823 0.000125445 2 1 0.000103324 0.000101254 -0.000010277 3 6 -0.000300335 0.000265035 -0.000031624 4 1 0.000010369 0.000076406 -0.000057556 5 6 -0.000486852 -0.000044812 0.000256672 6 1 -0.000015998 -0.000017229 -0.000163726 7 6 0.000243342 0.000378144 0.000286145 8 1 -0.000047475 0.000084447 -0.000081360 9 8 0.000201969 -0.000295653 -0.000118097 10 8 -0.000052215 -0.000243269 -0.000220090 11 6 0.000010872 -0.000291516 0.000083637 12 1 0.000002298 -0.000094230 -0.000002662 13 1 -0.000097557 -0.000010487 -0.000023354 14 1 0.000034992 -0.000024068 -0.000083690 15 6 0.000183772 -0.000212502 0.000106447 16 1 0.000011126 -0.000097390 -0.000034537 17 1 0.000014544 0.000036141 0.000061897 18 1 0.000083478 0.000027906 -0.000093270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486852 RMS 0.000165336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000725504 RMS 0.000203802 Search for a local minimum. Step number 10 out of a maximum of 75 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 6 7 8 9 10 DE= -7.75D-06 DEPred=-1.06D-05 R= 7.29D-01 SS= 1.41D+00 RLast= 2.95D-02 DXNew= 1.7327D+00 8.8379D-02 Trust test= 7.29D-01 RLast= 2.95D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00317 0.01104 0.01296 0.01301 0.01909 Eigenvalues --- 0.01985 0.02061 0.02073 0.02092 0.02161 Eigenvalues --- 0.03884 0.10185 0.10352 0.10592 0.10863 Eigenvalues --- 0.14109 0.15469 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16084 0.16187 0.16225 0.16641 Eigenvalues --- 0.21942 0.22164 0.22450 0.24204 0.29296 Eigenvalues --- 0.29715 0.34469 0.37158 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37249 0.37256 0.37362 Eigenvalues --- 0.38749 0.41003 0.42182 0.44256 0.44915 Eigenvalues --- 0.50610 0.70171 0.86027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.85284603D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60029 0.56052 -0.11838 -0.17896 0.13654 Iteration 1 RMS(Cart)= 0.00212411 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08338 -0.00009 -0.00022 0.00005 -0.00016 2.08321 R2 2.72488 -0.00006 -0.00008 0.00007 -0.00002 2.72486 R3 2.54329 -0.00060 -0.00078 0.00031 -0.00047 2.54283 R4 2.08333 -0.00006 -0.00021 0.00009 -0.00012 2.08321 R5 2.54233 0.00040 0.00021 0.00026 0.00048 2.54280 R6 2.08571 -0.00005 -0.00010 -0.00007 -0.00017 2.08555 R7 2.59602 -0.00055 -0.00024 -0.00032 -0.00056 2.59546 R8 2.08562 0.00002 0.00003 -0.00012 -0.00009 2.08553 R9 2.59477 0.00073 0.00098 -0.00020 0.00078 2.59554 R10 2.68805 0.00035 0.00052 -0.00017 0.00035 2.68840 R11 2.68873 -0.00033 -0.00017 -0.00019 -0.00035 2.68838 R12 2.11129 0.00000 -0.00002 -0.00007 -0.00008 2.11121 R13 2.11468 -0.00005 -0.00012 -0.00003 -0.00015 2.11454 R14 2.11158 -0.00009 -0.00013 -0.00011 -0.00024 2.11134 R15 2.11475 -0.00010 -0.00021 0.00001 -0.00020 2.11455 R16 2.11135 -0.00007 -0.00010 -0.00006 -0.00016 2.11119 R17 2.11163 -0.00012 -0.00015 -0.00013 -0.00028 2.11135 A1 2.00572 0.00012 0.00036 0.00006 0.00043 2.00615 A2 2.10947 -0.00010 -0.00040 -0.00008 -0.00048 2.10899 A3 2.16793 -0.00002 0.00005 0.00002 0.00007 2.16800 A4 2.00606 -0.00004 0.00000 0.00000 0.00000 2.00606 A5 2.16794 -0.00001 0.00007 -0.00001 0.00006 2.16799 A6 2.10916 0.00005 -0.00008 0.00001 -0.00006 2.10910 A7 2.18973 0.00010 0.00012 0.00000 0.00014 2.18987 A8 2.20701 -0.00027 -0.00094 0.00020 -0.00073 2.20628 A9 1.88641 0.00017 0.00079 -0.00019 0.00062 1.88703 A10 2.19040 -0.00022 -0.00043 -0.00017 -0.00060 2.18980 A11 2.20607 0.00025 -0.00015 0.00049 0.00036 2.20643 A12 1.88672 -0.00003 0.00054 -0.00032 0.00023 1.88695 A13 2.03666 0.00061 0.00047 0.00059 0.00105 2.03771 A14 2.03849 -0.00054 -0.00112 0.00010 -0.00103 2.03747 A15 1.92938 0.00009 0.00009 -0.00005 0.00004 1.92942 A16 1.81080 0.00010 0.00023 0.00026 0.00049 1.81129 A17 1.92974 0.00002 0.00018 0.00015 0.00033 1.93007 A18 1.93304 -0.00012 -0.00003 -0.00059 -0.00062 1.93242 A19 1.92564 -0.00004 -0.00013 0.00001 -0.00012 1.92553 A20 1.93262 -0.00005 -0.00033 0.00023 -0.00010 1.93252 A21 1.81104 0.00001 -0.00010 0.00042 0.00032 1.81136 A22 1.93028 0.00000 -0.00025 0.00002 -0.00023 1.93005 A23 1.92914 -0.00001 0.00025 -0.00003 0.00022 1.92936 A24 1.93311 -0.00002 0.00021 -0.00057 -0.00035 1.93276 A25 1.93207 0.00003 -0.00010 0.00025 0.00015 1.93222 A26 1.92558 0.00000 -0.00002 -0.00007 -0.00009 1.92549 D1 -0.23978 0.00001 -0.00093 0.00093 0.00000 -0.23978 D2 2.89329 -0.00004 -0.00188 0.00090 -0.00097 2.89231 D3 2.89016 0.00009 0.00042 0.00164 0.00205 2.89221 D4 -0.25997 0.00004 -0.00053 0.00161 0.00108 -0.25889 D5 3.12141 0.00013 0.00320 0.00070 0.00390 3.12531 D6 -0.00972 -0.00008 -0.00213 -0.00021 -0.00234 -0.01207 D7 -0.00786 0.00004 0.00177 -0.00005 0.00172 -0.00614 D8 -3.13900 -0.00017 -0.00356 -0.00096 -0.00452 3.13967 D9 -0.00525 -0.00002 -0.00137 0.00030 -0.00106 -0.00631 D10 3.13699 0.00010 0.00260 -0.00029 0.00231 3.13930 D11 3.12734 -0.00007 -0.00236 0.00028 -0.00209 3.12525 D12 -0.01361 0.00005 0.00160 -0.00032 0.00129 -0.01233 D13 -0.01292 0.00008 0.00599 0.00003 0.00602 -0.00690 D14 3.13763 -0.00010 0.00143 -0.00075 0.00067 3.13831 D15 -0.00199 -0.00005 -0.00423 -0.00110 -0.00533 -0.00732 D16 3.14015 0.00006 -0.00083 -0.00160 -0.00244 3.13771 D17 1.07086 0.00004 0.00587 -0.00059 0.00528 1.07614 D18 -3.13936 0.00001 0.00601 -0.00116 0.00485 -3.13451 D19 -1.06672 0.00001 0.00585 -0.00067 0.00518 -1.06155 D20 -3.12949 0.00000 -0.00562 0.00064 -0.00498 -3.13447 D21 -1.05586 -0.00002 -0.00555 0.00023 -0.00532 -1.06118 D22 1.08185 -0.00003 -0.00557 0.00013 -0.00544 1.07641 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.006780 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-3.669329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519032 2.325437 0.611132 2 1 0 -2.589439 2.443248 0.375319 3 6 0 -1.028846 0.970667 0.552027 4 1 0 -1.810894 0.194607 0.514725 5 6 0 -0.763107 3.390133 0.936179 6 1 0 0.308228 3.358546 1.199290 7 6 0 0.274785 0.637933 0.530764 8 1 0 1.117783 1.349940 0.549875 9 8 0 0.791012 -0.633752 0.477499 10 8 0 -1.181310 4.696600 1.004277 11 6 0 -0.145409 -1.704401 0.450560 12 1 0 -0.789345 -1.639323 -0.460075 13 1 0 0.497255 -2.619768 0.416379 14 1 0 -0.775880 -1.698154 1.372929 15 6 0 -2.546293 4.948791 0.692683 16 1 0 -2.645424 6.057476 0.807088 17 1 0 -2.773854 4.637353 -0.355813 18 1 0 -3.217109 4.416051 1.409971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102388 0.000000 3 C 1.441935 2.152945 0.000000 4 H 2.152884 2.383684 1.102389 0.000000 5 C 1.345606 2.132285 2.464143 3.389227 0.000000 6 H 2.179937 3.148519 2.812238 3.869085 1.103624 7 C 2.464124 3.389263 1.345592 2.132335 2.969206 8 H 2.812141 3.869016 2.179877 3.148520 2.801672 9 O 3.756455 4.572288 2.427261 2.730839 4.337893 10 O 2.427145 2.730569 3.756374 4.572086 1.373458 11 C 4.260541 4.814762 2.818997 2.526695 5.154770 12 H 4.171240 4.539340 2.809584 2.314541 5.219735 13 H 5.344005 5.929882 3.903667 3.641145 6.162598 14 H 4.161957 4.629841 2.803654 2.321705 5.107012 15 C 2.818493 2.525931 4.260035 4.814015 2.380852 16 H 3.903239 3.640357 5.343595 5.929178 3.267186 17 H 2.802592 2.320056 4.160987 4.628512 2.695905 18 H 2.809319 2.314394 4.170759 4.538666 2.701687 6 7 8 9 10 6 H 0.000000 7 C 2.801746 0.000000 8 H 2.260889 1.103614 0.000000 9 O 4.085646 1.373503 2.011728 0.000000 10 O 2.011751 4.337880 4.085639 5.707907 0.000000 11 C 5.138075 2.381076 3.306738 1.422639 6.507880 12 H 5.379298 2.701856 3.686844 2.094695 6.514743 13 H 6.032323 3.267292 4.020131 2.008554 7.529439 14 H 5.174520 2.696376 3.681610 2.095208 6.418189 15 C 3.306633 5.154434 5.137857 6.507587 1.422627 16 H 4.020213 6.162420 6.032312 7.529293 2.008606 17 H 3.681430 5.106426 5.174186 6.417728 2.095126 18 H 3.686557 5.219243 5.378855 6.514218 2.094701 11 12 13 14 15 11 C 0.000000 12 H 1.117204 0.000000 13 H 1.118965 1.839779 0.000000 14 H 1.117272 1.833997 1.839901 0.000000 15 C 7.077275 6.915125 8.162268 6.912233 0.000000 16 H 8.162348 8.018195 9.237081 7.997823 1.118972 17 H 6.912077 6.583753 7.997640 6.864335 1.117193 18 H 6.914892 6.786653 8.017885 6.583651 1.117278 16 17 18 16 H 0.000000 17 H 1.839995 0.000000 18 H 1.839720 1.833969 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720953 0.497939 0.013658 2 1 0 -1.183649 1.490271 0.141912 3 6 0 0.720736 0.498045 -0.012931 4 1 0 1.183201 1.490524 -0.140884 5 6 0 -1.480078 -0.605472 -0.116220 6 1 0 -1.099543 -1.631029 -0.262543 7 6 0 1.479995 -0.605311 0.116492 8 1 0 1.099527 -1.630921 0.262538 9 8 0 2.852330 -0.657876 0.095473 10 8 0 -2.852377 -0.657970 -0.095599 11 6 0 3.537637 0.574989 -0.089728 12 1 0 3.310251 1.279554 0.746949 13 1 0 4.617941 0.283583 -0.079352 14 1 0 3.261475 1.034542 -1.069954 15 6 0 -3.537378 0.575121 0.089143 16 1 0 -4.617789 0.284088 0.078608 17 1 0 -3.261065 1.034953 1.069106 18 1 0 -3.309735 1.279336 -0.747856 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9907775 0.7001203 0.6570181 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7303689960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922821963491E-01 A.U. after 10 cycles Convg = 0.5580D-08 -V/T = 0.9969 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 0.000062914 -0.000017690 0.000007095 2 1 0.000011996 -0.000020281 0.000027668 3 6 0.000020921 0.000040518 0.000003730 4 1 0.000017725 0.000010296 -0.000023376 5 6 -0.000029163 -0.000078560 -0.000062320 6 1 0.000002138 -0.000012859 0.000003450 7 6 -0.000075665 -0.000037524 0.000061209 8 1 0.000003677 0.000016412 -0.000009560 9 8 -0.000002542 -0.000013821 -0.000011034 10 8 -0.000021051 0.000051528 0.000006536 11 6 0.000008919 0.000040914 0.000041427 12 1 -0.000012795 -0.000014076 -0.000022726 13 1 -0.000001020 0.000017707 -0.000008181 14 1 0.000012364 0.000006857 -0.000019847 15 6 -0.000005164 0.000008171 0.000047556 16 1 0.000016104 -0.000020566 -0.000007906 17 1 -0.000007472 0.000008980 -0.000026303 18 1 -0.000001885 0.000013993 -0.000007417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078560 RMS 0.000028548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088080 RMS 0.000028375 Search for a local minimum. Step number 11 out of a maximum of 75 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 6 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.67D-06 R= 9.29D-01 SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.7327D+00 5.2134D-02 Trust test= 9.29D-01 RLast= 1.74D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00319 0.01212 0.01296 0.01301 0.01877 Eigenvalues --- 0.01967 0.02060 0.02071 0.02089 0.02203 Eigenvalues --- 0.03952 0.10189 0.10338 0.10559 0.10861 Eigenvalues --- 0.14411 0.15452 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16080 0.16194 0.16226 0.16657 Eigenvalues --- 0.21942 0.22170 0.22495 0.24767 0.29589 Eigenvalues --- 0.30161 0.34483 0.37212 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37256 0.37259 0.37363 Eigenvalues --- 0.38740 0.41015 0.42190 0.44339 0.44755 Eigenvalues --- 0.51290 0.81744 0.86657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.01912007D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95516 0.03335 0.00790 0.00315 0.00044 Iteration 1 RMS(Cart)= 0.00100954 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08321 -0.00002 0.00000 -0.00005 -0.00005 2.08316 R2 2.72486 -0.00007 0.00000 -0.00011 -0.00011 2.72475 R3 2.54283 -0.00006 0.00001 -0.00019 -0.00018 2.54265 R4 2.08321 -0.00002 -0.00001 -0.00004 -0.00004 2.08317 R5 2.54280 -0.00007 -0.00002 -0.00010 -0.00011 2.54269 R6 2.08555 0.00000 0.00000 0.00001 0.00002 2.08556 R7 2.59546 0.00007 0.00001 0.00010 0.00011 2.59557 R8 2.08553 0.00001 0.00000 0.00005 0.00005 2.08558 R9 2.59554 -0.00003 -0.00003 0.00005 0.00002 2.59556 R10 2.68840 -0.00004 -0.00002 -0.00003 -0.00004 2.68835 R11 2.68838 0.00000 0.00000 -0.00002 -0.00001 2.68836 R12 2.11121 0.00003 0.00000 0.00007 0.00007 2.11128 R13 2.11454 -0.00001 -0.00001 -0.00001 -0.00002 2.11452 R14 2.11134 -0.00002 0.00000 -0.00005 -0.00005 2.11128 R15 2.11455 -0.00002 -0.00001 -0.00004 -0.00005 2.11450 R16 2.11119 0.00002 0.00000 0.00006 0.00006 2.11125 R17 2.11135 -0.00001 0.00000 -0.00002 -0.00002 2.11132 A1 2.00615 0.00000 -0.00002 0.00002 0.00000 2.00615 A2 2.10899 0.00003 0.00004 0.00004 0.00007 2.10907 A3 2.16800 -0.00003 -0.00002 -0.00005 -0.00007 2.16793 A4 2.00606 0.00002 0.00001 0.00005 0.00006 2.00611 A5 2.16799 -0.00002 -0.00003 -0.00001 -0.00004 2.16796 A6 2.10910 0.00000 0.00002 -0.00004 -0.00002 2.10907 A7 2.18987 -0.00005 -0.00002 -0.00017 -0.00019 2.18968 A8 2.20628 0.00007 0.00003 0.00020 0.00023 2.20651 A9 1.88703 -0.00002 -0.00001 -0.00003 -0.00004 1.88698 A10 2.18980 -0.00001 0.00000 -0.00011 -0.00011 2.18969 A11 2.20643 0.00001 -0.00001 0.00008 0.00007 2.20650 A12 1.88695 0.00001 0.00000 0.00004 0.00004 1.88699 A13 2.03771 -0.00005 -0.00005 0.00000 -0.00005 2.03766 A14 2.03747 0.00009 0.00002 0.00022 0.00024 2.03771 A15 1.92942 0.00002 -0.00003 0.00022 0.00019 1.92961 A16 1.81129 -0.00002 -0.00001 -0.00009 -0.00010 1.81119 A17 1.93007 -0.00001 0.00002 -0.00006 -0.00004 1.93003 A18 1.93242 -0.00001 0.00005 -0.00019 -0.00015 1.93227 A19 1.92553 0.00000 0.00000 0.00001 0.00001 1.92554 A20 1.93252 0.00001 -0.00003 0.00011 0.00008 1.93260 A21 1.81136 -0.00003 -0.00001 -0.00019 -0.00020 1.81116 A22 1.93005 0.00001 -0.00002 0.00013 0.00011 1.93016 A23 1.92936 0.00002 0.00002 0.00012 0.00013 1.92950 A24 1.93276 -0.00001 0.00004 -0.00020 -0.00015 1.93261 A25 1.93222 0.00000 -0.00004 0.00007 0.00003 1.93225 A26 1.92549 0.00000 0.00000 0.00006 0.00006 1.92555 D1 -0.23978 0.00003 -0.00003 0.00142 0.00139 -0.23839 D2 2.89231 0.00002 -0.00002 0.00116 0.00114 2.89345 D3 2.89221 0.00003 -0.00006 0.00137 0.00131 2.89352 D4 -0.25889 0.00002 -0.00006 0.00112 0.00106 -0.25783 D5 3.12531 0.00000 -0.00016 0.00009 -0.00008 3.12523 D6 -0.01207 0.00001 0.00007 0.00018 0.00025 -0.01182 D7 -0.00614 0.00000 -0.00013 0.00013 0.00001 -0.00613 D8 3.13967 0.00001 0.00011 0.00022 0.00033 3.14000 D9 -0.00631 0.00000 0.00009 -0.00021 -0.00013 -0.00643 D10 3.13930 0.00002 -0.00005 0.00106 0.00102 3.14032 D11 3.12525 0.00000 0.00009 -0.00048 -0.00039 3.12486 D12 -0.01233 0.00001 -0.00005 0.00080 0.00075 -0.01158 D13 -0.00690 0.00000 -0.00036 0.00026 -0.00010 -0.00700 D14 3.13831 0.00000 -0.00016 0.00034 0.00017 3.13848 D15 -0.00732 0.00000 0.00036 -0.00050 -0.00014 -0.00746 D16 3.13771 0.00002 0.00025 0.00059 0.00084 3.13855 D17 1.07614 0.00001 -0.00009 0.00042 0.00033 1.07647 D18 -3.13451 0.00000 -0.00005 0.00025 0.00020 -3.13432 D19 -1.06155 0.00000 -0.00008 0.00030 0.00021 -1.06133 D20 -3.13447 0.00001 0.00007 0.00014 0.00021 -3.13425 D21 -1.06118 -0.00002 0.00010 -0.00013 -0.00003 -1.06121 D22 1.07641 0.00001 0.00011 0.00011 0.00022 1.07663 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002882 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-1.541332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519221 2.325148 0.611294 2 1 0 -2.589755 2.442710 0.376059 3 6 0 -1.028964 0.970445 0.552742 4 1 0 -1.810896 0.194322 0.515004 5 6 0 -0.763196 3.389972 0.935297 6 1 0 0.308292 3.358353 1.197821 7 6 0 0.274646 0.637830 0.532170 8 1 0 1.117516 1.350024 0.551400 9 8 0 0.791090 -0.633754 0.478328 10 8 0 -1.181201 4.696569 1.003302 11 6 0 -0.145199 -1.704456 0.450088 12 1 0 -0.788498 -1.639171 -0.461029 13 1 0 0.497655 -2.619675 0.415870 14 1 0 -0.776327 -1.698739 1.371976 15 6 0 -2.546322 4.949170 0.692683 16 1 0 -2.644697 6.057936 0.806719 17 1 0 -2.774906 4.637607 -0.355587 18 1 0 -3.216894 4.417092 1.410671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102360 0.000000 3 C 1.441874 2.152870 0.000000 4 H 2.152851 2.383522 1.102365 0.000000 5 C 1.345511 2.132221 2.463958 3.389174 0.000000 6 H 2.179755 3.148392 2.811847 3.868887 1.103633 7 C 2.463994 3.389211 1.345531 2.132247 2.968824 8 H 2.811910 3.868922 2.179783 3.148423 2.801043 9 O 3.756371 4.572220 2.427259 2.730821 4.337626 10 O 2.427254 2.730812 3.756352 4.572218 1.373516 11 C 4.260474 4.814594 2.818984 2.526681 5.154662 12 H 4.171291 4.539493 2.809921 2.315089 5.219449 13 H 5.343899 5.929707 3.903621 3.641128 6.162419 14 H 4.161995 4.629468 2.803483 2.321296 5.107431 15 C 2.819051 2.526752 4.260541 4.814665 2.381070 16 H 3.903664 3.641201 5.343937 5.929780 3.267202 17 H 2.803403 2.321025 4.161905 4.629257 2.696285 18 H 2.810218 2.315580 4.171625 4.539916 2.702145 6 7 8 9 10 6 H 0.000000 7 C 2.800977 0.000000 8 H 2.259665 1.103640 0.000000 9 O 4.085056 1.373513 2.011783 0.000000 10 O 2.011778 4.337605 4.085055 5.707703 0.000000 11 C 5.137781 2.381031 3.306745 1.422616 6.507877 12 H 5.378660 2.702120 3.686894 2.094839 6.514605 13 H 6.031926 3.267200 4.020088 2.008454 7.529346 14 H 5.175028 2.696178 3.681704 2.095137 6.418708 15 C 3.306764 5.154734 5.137851 6.507942 1.422619 16 H 4.020057 6.162426 6.031904 7.529355 2.008429 17 H 3.681804 5.107455 5.175111 6.418644 2.095221 18 H 3.686892 5.219717 5.378881 6.514925 2.094780 11 12 13 14 15 11 C 0.000000 12 H 1.117242 0.000000 13 H 1.118954 1.839708 0.000000 14 H 1.117244 1.834013 1.839916 0.000000 15 C 7.077781 6.915724 8.162710 6.912960 0.000000 16 H 8.162684 8.018611 9.237319 7.998521 1.118948 17 H 6.912759 6.584442 7.998309 6.864989 1.117225 18 H 6.916024 6.788129 8.018952 6.584927 1.117264 16 17 18 16 H 0.000000 17 H 1.839904 0.000000 18 H 1.839710 1.834025 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720803 0.498160 0.013428 2 1 0 -1.183381 1.490600 0.141023 3 6 0 0.720820 0.498136 -0.013521 4 1 0 1.183401 1.490600 -0.140974 5 6 0 -1.479908 -0.605262 -0.115493 6 1 0 -1.099214 -1.630860 -0.261185 7 6 0 1.479930 -0.605316 0.115311 8 1 0 1.099243 -1.630898 0.261192 9 8 0 2.852283 -0.658005 0.095061 10 8 0 -2.852257 -0.658009 -0.094909 11 6 0 3.537753 0.574951 -0.088754 12 1 0 3.310303 1.278907 0.748468 13 1 0 4.617992 0.283350 -0.078178 14 1 0 3.261998 1.035359 -1.068661 15 6 0 -3.537799 0.574923 0.088823 16 1 0 -4.617997 0.283182 0.078613 17 1 0 -3.261860 1.035719 1.068474 18 1 0 -3.310653 1.278606 -0.748742 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9928310 0.7000977 0.6569860 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7296968993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922823540650E-01 A.U. after 9 cycles Convg = 0.7348D-08 -V/T = 0.9969 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 -0.000033318 -0.000034834 0.000013203 2 1 -0.000009932 -0.000002861 0.000021153 3 6 -0.000028000 -0.000003443 -0.000019669 4 1 0.000000371 -0.000001798 -0.000017844 5 6 0.000002116 0.000089091 -0.000005066 6 1 0.000004657 0.000007127 -0.000000559 7 6 0.000033412 -0.000048074 -0.000027736 8 1 0.000002767 -0.000005924 0.000018932 9 8 -0.000013809 0.000020583 0.000004498 10 8 0.000004534 -0.000024627 -0.000006665 11 6 0.000005110 0.000014973 0.000025387 12 1 0.000006729 0.000009259 -0.000001459 13 1 -0.000000327 -0.000001146 -0.000001918 14 1 -0.000001769 -0.000002423 -0.000006865 15 6 0.000016858 -0.000019126 0.000014231 16 1 -0.000003658 0.000005911 -0.000000678 17 1 0.000004781 -0.000004353 -0.000000219 18 1 0.000009477 0.000001665 -0.000008726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089091 RMS 0.000019580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064003 RMS 0.000017502 Search for a local minimum. Step number 12 out of a maximum of 75 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 6 7 8 9 10 11 12 DE= -1.58D-07 DEPred=-1.54D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.09D-03 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00321 0.00885 0.01261 0.01304 0.01318 Eigenvalues --- 0.02008 0.02034 0.02066 0.02153 0.02739 Eigenvalues --- 0.03953 0.10194 0.10472 0.10531 0.10886 Eigenvalues --- 0.14454 0.15663 0.15991 0.16000 0.16002 Eigenvalues --- 0.16034 0.16188 0.16219 0.16636 0.16678 Eigenvalues --- 0.21856 0.22047 0.22492 0.24841 0.29846 Eigenvalues --- 0.31834 0.34495 0.37016 0.37213 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37305 0.37350 Eigenvalues --- 0.39045 0.41009 0.42188 0.44326 0.50489 Eigenvalues --- 0.60366 0.81807 0.86897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.37950097D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02955 -0.01321 -0.01064 -0.01170 0.00600 Iteration 1 RMS(Cart)= 0.00120913 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08316 0.00000 0.00000 -0.00001 -0.00002 2.08314 R2 2.72475 0.00002 0.00000 -0.00002 -0.00003 2.72472 R3 2.54265 0.00006 0.00000 -0.00001 0.00000 2.54265 R4 2.08317 0.00000 0.00000 -0.00001 -0.00002 2.08315 R5 2.54269 0.00003 0.00000 0.00003 0.00002 2.54271 R6 2.08556 0.00000 0.00000 0.00003 0.00002 2.08559 R7 2.59557 -0.00005 0.00001 -0.00005 -0.00004 2.59553 R8 2.08558 0.00000 0.00000 0.00004 0.00004 2.08562 R9 2.59556 -0.00004 0.00000 -0.00001 -0.00001 2.59555 R10 2.68835 -0.00002 -0.00001 -0.00003 -0.00004 2.68832 R11 2.68836 -0.00003 0.00000 -0.00008 -0.00008 2.68828 R12 2.11128 0.00000 0.00000 0.00007 0.00006 2.11135 R13 2.11452 0.00000 -0.00001 0.00001 0.00001 2.11452 R14 2.11128 0.00000 -0.00001 -0.00002 -0.00003 2.11125 R15 2.11450 0.00001 0.00000 0.00000 0.00000 2.11450 R16 2.11125 0.00000 0.00000 0.00006 0.00006 2.11131 R17 2.11132 -0.00001 -0.00001 -0.00003 -0.00003 2.11129 A1 2.00615 -0.00001 0.00000 -0.00004 -0.00004 2.00611 A2 2.10907 -0.00001 0.00000 -0.00002 -0.00002 2.10904 A3 2.16793 0.00002 0.00000 0.00006 0.00006 2.16799 A4 2.00611 0.00000 0.00001 -0.00001 0.00000 2.00611 A5 2.16796 0.00001 0.00000 0.00007 0.00007 2.16803 A6 2.10907 -0.00001 -0.00001 -0.00006 -0.00007 2.10901 A7 2.18968 0.00001 -0.00001 -0.00005 -0.00006 2.18962 A8 2.20651 -0.00001 0.00001 0.00012 0.00013 2.20664 A9 1.88698 0.00000 0.00001 -0.00007 -0.00007 1.88692 A10 2.18969 0.00001 -0.00001 -0.00005 -0.00006 2.18963 A11 2.20650 0.00000 0.00000 0.00009 0.00009 2.20659 A12 1.88699 0.00000 0.00001 -0.00004 -0.00003 1.88696 A13 2.03766 -0.00003 -0.00001 -0.00001 -0.00002 2.03765 A14 2.03771 -0.00005 0.00002 -0.00002 0.00000 2.03771 A15 1.92961 -0.00002 0.00000 0.00005 0.00005 1.92966 A16 1.81119 0.00000 0.00001 -0.00005 -0.00005 1.81115 A17 1.93003 0.00001 0.00001 0.00002 0.00003 1.93006 A18 1.93227 0.00000 -0.00002 -0.00014 -0.00016 1.93212 A19 1.92554 0.00000 0.00000 0.00001 0.00001 1.92555 A20 1.93260 0.00000 0.00000 0.00010 0.00011 1.93271 A21 1.81116 0.00001 0.00001 -0.00010 -0.00009 1.81107 A22 1.93016 -0.00001 0.00000 0.00005 0.00004 1.93021 A23 1.92950 0.00000 0.00001 0.00003 0.00004 1.92954 A24 1.93261 0.00000 -0.00002 -0.00011 -0.00013 1.93248 A25 1.93225 0.00000 0.00000 0.00009 0.00009 1.93235 A26 1.92555 0.00000 0.00000 0.00004 0.00004 1.92559 D1 -0.23839 0.00002 0.00003 0.00187 0.00190 -0.23649 D2 2.89345 0.00003 0.00001 0.00210 0.00211 2.89557 D3 2.89352 0.00002 0.00008 0.00200 0.00209 2.89561 D4 -0.25783 0.00003 0.00007 0.00223 0.00230 -0.25553 D5 3.12523 0.00000 0.00010 0.00018 0.00028 3.12551 D6 -0.01182 0.00000 -0.00006 0.00001 -0.00005 -0.01187 D7 -0.00613 0.00000 0.00004 0.00004 0.00008 -0.00605 D8 3.14000 -0.00001 -0.00013 -0.00012 -0.00025 3.13975 D9 -0.00643 0.00001 -0.00002 0.00014 0.00012 -0.00631 D10 3.14032 -0.00002 0.00005 -0.00031 -0.00026 3.14005 D11 3.12486 0.00002 -0.00004 0.00038 0.00035 3.12520 D12 -0.01158 -0.00001 0.00003 -0.00007 -0.00004 -0.01161 D13 -0.00700 0.00000 0.00016 -0.00007 0.00009 -0.00691 D14 3.13848 -0.00001 0.00002 -0.00021 -0.00019 3.13829 D15 -0.00746 0.00001 -0.00014 0.00015 0.00002 -0.00744 D16 3.13855 -0.00001 -0.00008 -0.00023 -0.00031 3.13824 D17 1.07647 0.00000 0.00016 0.00004 0.00020 1.07667 D18 -3.13432 0.00000 0.00014 -0.00013 0.00002 -3.13430 D19 -1.06133 0.00001 0.00016 -0.00002 0.00013 -1.06120 D20 -3.13425 0.00000 -0.00014 0.00041 0.00027 -3.13398 D21 -1.06121 0.00000 -0.00016 0.00025 0.00009 -1.06111 D22 1.07663 -0.00001 -0.00015 0.00035 0.00020 1.07682 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004493 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-1.107671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519335 2.325087 0.611389 2 1 0 -2.590094 2.442488 0.377147 3 6 0 -1.029031 0.970427 0.552571 4 1 0 -1.810923 0.194327 0.513790 5 6 0 -0.763104 3.390093 0.934308 6 1 0 0.308711 3.358632 1.195568 7 6 0 0.274587 0.637721 0.533157 8 1 0 1.117462 1.349901 0.553778 9 8 0 0.791107 -0.633831 0.479412 10 8 0 -1.180992 4.696709 1.002266 11 6 0 -0.145137 -1.704510 0.449899 12 1 0 -0.787442 -1.639092 -0.461951 13 1 0 0.497796 -2.619690 0.416037 14 1 0 -0.777278 -1.699041 1.371075 15 6 0 -2.546382 4.949234 0.692961 16 1 0 -2.644435 6.058085 0.806434 17 1 0 -2.776126 4.637213 -0.354953 18 1 0 -3.216262 4.417630 1.411919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102351 0.000000 3 C 1.441861 2.152825 0.000000 4 H 2.152832 2.383276 1.102356 0.000000 5 C 1.345510 2.132200 2.463985 3.389347 0.000000 6 H 2.179732 3.148366 2.811855 3.869173 1.103646 7 C 2.464038 3.389384 1.345544 2.132211 2.968716 8 H 2.811940 3.869227 2.179779 3.148395 2.800664 9 O 3.756428 4.572386 2.427322 2.730858 4.337564 10 O 2.427313 2.730907 3.756394 4.572402 1.373497 11 C 4.260534 4.814634 2.819059 2.526759 5.154756 12 H 4.171623 4.540147 2.810196 2.315385 5.219466 13 H 5.343951 5.929775 3.903688 3.641214 6.162464 14 H 4.161896 4.628872 2.803460 2.321251 5.107861 15 C 2.819153 2.526939 4.260630 4.814783 2.381019 16 H 3.903738 3.641399 5.343992 5.929927 3.267100 17 H 2.803438 2.321076 4.161882 4.628775 2.696249 18 H 2.810542 2.316037 4.172011 4.540694 2.702208 6 7 8 9 10 6 H 0.000000 7 C 2.800592 0.000000 8 H 2.258534 1.103660 0.000000 9 O 4.084770 1.373508 2.011773 0.000000 10 O 2.011723 4.337529 4.084747 5.707644 0.000000 11 C 5.137841 2.380996 3.306717 1.422595 6.507972 12 H 5.378305 2.702225 3.687064 2.094882 6.514689 13 H 6.031896 3.267150 4.020027 2.008404 7.529388 14 H 5.175928 2.696105 3.681584 2.095129 6.419083 15 C 3.306688 5.154857 5.137930 6.508075 1.422578 16 H 4.019893 6.162444 6.031808 7.529384 2.008323 17 H 3.681725 5.107986 5.176122 6.419128 2.095240 18 H 3.686966 5.219767 5.378525 6.515046 2.094761 11 12 13 14 15 11 C 0.000000 12 H 1.117276 0.000000 13 H 1.118957 1.839640 0.000000 14 H 1.117227 1.834034 1.839974 0.000000 15 C 7.077949 6.916193 8.162862 6.912968 0.000000 16 H 8.162812 8.018962 9.237414 7.998632 1.118947 17 H 6.912838 6.584703 7.998477 6.864596 1.117257 18 H 6.916494 6.789288 8.019345 6.585133 1.117247 16 17 18 16 H 0.000000 17 H 1.839848 0.000000 18 H 1.839753 1.834059 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720795 0.498285 0.013233 2 1 0 -1.183377 1.490852 0.139749 3 6 0 0.720822 0.498246 -0.013271 4 1 0 1.183467 1.490809 -0.139633 5 6 0 -1.479918 -0.605243 -0.114664 6 1 0 -1.099164 -1.631024 -0.259006 7 6 0 1.479941 -0.605341 0.114499 8 1 0 1.099173 -1.631115 0.258961 9 8 0 2.852286 -0.658119 0.094328 10 8 0 -2.852244 -0.658105 -0.094181 11 6 0 3.537843 0.574964 -0.088142 12 1 0 3.310548 1.278051 0.749898 13 1 0 4.618051 0.283232 -0.077777 14 1 0 3.262130 1.036496 -1.067514 15 6 0 -3.537911 0.574921 0.088130 16 1 0 -4.618043 0.282923 0.078394 17 1 0 -3.262078 1.036905 1.067288 18 1 0 -3.310933 1.277667 -0.750243 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9936937 0.7000901 0.6569575 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7293100323 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922825447708E-01 A.U. after 9 cycles Convg = 0.6535D-08 -V/T = 0.9969 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 -0.000037456 -0.000026931 -0.000000379 2 1 -0.000018697 0.000002708 0.000023009 3 6 -0.000007698 -0.000021144 -0.000006141 4 1 -0.000005441 -0.000006709 -0.000022575 5 6 0.000044294 0.000074767 -0.000016953 6 1 0.000000014 0.000005995 0.000007446 7 6 0.000040943 -0.000018694 -0.000002781 8 1 -0.000003343 -0.000015520 0.000007102 9 8 -0.000023569 0.000038245 -0.000003718 10 8 0.000018127 -0.000037468 0.000003093 11 6 -0.000003304 -0.000007478 -0.000011523 12 1 0.000014531 0.000019235 0.000016667 13 1 -0.000003112 -0.000006526 0.000009220 14 1 -0.000003379 -0.000005054 -0.000000224 15 6 -0.000007770 0.000002790 -0.000021868 16 1 -0.000018116 0.000012608 0.000006702 17 1 0.000008663 -0.000008781 0.000017821 18 1 0.000005314 -0.000002043 -0.000004899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074767 RMS 0.000019730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064209 RMS 0.000019120 Search for a local minimum. Step number 13 out of a maximum of 75 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 6 7 8 9 10 11 12 13 DE= -1.91D-07 DEPred=-1.11D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 4.31D-03 DXMaxT set to 1.03D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00321 0.01242 0.01303 0.01313 Eigenvalues --- 0.02015 0.02028 0.02072 0.02169 0.02936 Eigenvalues --- 0.04156 0.10194 0.10516 0.10876 0.11212 Eigenvalues --- 0.14461 0.15678 0.16000 0.16002 0.16020 Eigenvalues --- 0.16042 0.16188 0.16219 0.16652 0.17419 Eigenvalues --- 0.21983 0.22480 0.22787 0.26519 0.29822 Eigenvalues --- 0.33401 0.34791 0.37205 0.37227 0.37230 Eigenvalues --- 0.37231 0.37235 0.37250 0.37347 0.38142 Eigenvalues --- 0.40724 0.41535 0.44117 0.45843 0.50549 Eigenvalues --- 0.68809 0.82167 0.86483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.03826500D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.54011 -1.98470 -0.51772 -0.02707 -0.01061 Iteration 1 RMS(Cart)= 0.00706260 RMS(Int)= 0.00001851 Iteration 2 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08314 0.00001 -0.00007 0.00003 -0.00004 2.08310 R2 2.72472 0.00002 -0.00013 -0.00005 -0.00017 2.72455 R3 2.54265 0.00006 -0.00011 0.00013 0.00003 2.54267 R4 2.08315 0.00001 -0.00006 0.00001 -0.00005 2.08310 R5 2.54271 0.00002 0.00001 0.00005 0.00006 2.54277 R6 2.08559 0.00000 0.00007 0.00004 0.00010 2.08569 R7 2.59553 -0.00003 -0.00003 -0.00005 -0.00008 2.59545 R8 2.08562 -0.00001 0.00012 0.00000 0.00012 2.08573 R9 2.59555 -0.00004 0.00001 -0.00010 -0.00009 2.59546 R10 2.68832 0.00000 -0.00011 -0.00001 -0.00012 2.68819 R11 2.68828 0.00001 -0.00021 0.00005 -0.00016 2.68812 R12 2.11135 -0.00002 0.00020 0.00001 0.00022 2.11156 R13 2.11452 0.00000 0.00001 0.00002 0.00003 2.11455 R14 2.11125 0.00000 -0.00011 -0.00005 -0.00016 2.11109 R15 2.11450 0.00001 -0.00003 0.00006 0.00004 2.11454 R16 2.11131 -0.00002 0.00018 0.00002 0.00021 2.11151 R17 2.11129 -0.00001 -0.00010 -0.00007 -0.00017 2.11112 A1 2.00611 -0.00001 -0.00008 -0.00010 -0.00018 2.00593 A2 2.10904 -0.00002 -0.00004 -0.00019 -0.00023 2.10881 A3 2.16799 0.00003 0.00013 0.00029 0.00042 2.16841 A4 2.00611 -0.00001 0.00003 -0.00006 -0.00003 2.00608 A5 2.16803 0.00002 0.00018 0.00025 0.00043 2.16846 A6 2.10901 -0.00001 -0.00020 -0.00020 -0.00040 2.10861 A7 2.18962 0.00003 -0.00024 0.00007 -0.00017 2.18945 A8 2.20664 -0.00004 0.00043 -0.00010 0.00033 2.20697 A9 1.88692 0.00001 -0.00018 0.00003 -0.00016 1.88676 A10 2.18963 0.00002 -0.00022 0.00007 -0.00015 2.18948 A11 2.20659 -0.00003 0.00027 -0.00006 0.00022 2.20680 A12 1.88696 0.00000 -0.00005 -0.00001 -0.00006 1.88690 A13 2.03765 -0.00002 -0.00004 -0.00004 -0.00008 2.03757 A14 2.03771 -0.00005 0.00013 -0.00007 0.00006 2.03777 A15 1.92966 -0.00003 0.00024 -0.00018 0.00007 1.92973 A16 1.81115 0.00002 -0.00016 0.00015 -0.00001 1.81113 A17 1.93006 0.00001 0.00005 0.00007 0.00012 1.93018 A18 1.93212 0.00001 -0.00052 -0.00011 -0.00062 1.93149 A19 1.92555 0.00000 0.00003 -0.00003 0.00000 1.92555 A20 1.93271 -0.00001 0.00034 0.00011 0.00045 1.93315 A21 1.81107 0.00003 -0.00033 0.00027 -0.00007 1.81100 A22 1.93021 -0.00002 0.00018 -0.00006 0.00012 1.93033 A23 1.92954 -0.00001 0.00018 -0.00007 0.00011 1.92965 A24 1.93248 0.00001 -0.00044 -0.00011 -0.00055 1.93193 A25 1.93235 -0.00001 0.00027 0.00007 0.00035 1.93269 A26 1.92559 0.00000 0.00012 -0.00008 0.00004 1.92563 D1 -0.23649 0.00002 0.00561 0.00648 0.01209 -0.22440 D2 2.89557 0.00002 0.00601 0.00635 0.01235 2.90792 D3 2.89561 0.00002 0.00609 0.00661 0.01270 2.90831 D4 -0.25553 0.00002 0.00649 0.00648 0.01297 -0.24256 D5 3.12551 -0.00001 0.00082 0.00012 0.00094 3.12645 D6 -0.01187 0.00000 -0.00007 0.00035 0.00028 -0.01159 D7 -0.00605 0.00000 0.00031 -0.00003 0.00029 -0.00576 D8 3.13975 0.00000 -0.00058 0.00021 -0.00037 3.13938 D9 -0.00631 0.00000 0.00017 -0.00007 0.00011 -0.00621 D10 3.14005 -0.00001 -0.00006 0.00051 0.00045 3.14050 D11 3.12520 0.00001 0.00059 -0.00020 0.00039 3.12559 D12 -0.01161 -0.00001 0.00036 0.00037 0.00073 -0.01088 D13 -0.00691 -0.00001 0.00052 -0.00035 0.00016 -0.00675 D14 3.13829 0.00000 -0.00024 -0.00015 -0.00040 3.13789 D15 -0.00744 0.00000 -0.00036 -0.00039 -0.00075 -0.00819 D16 3.13824 -0.00001 -0.00056 0.00010 -0.00046 3.13779 D17 1.07667 -0.00001 0.00084 0.00003 0.00087 1.07754 D18 -3.13430 0.00000 0.00027 -0.00010 0.00016 -3.13413 D19 -1.06120 0.00001 0.00060 0.00014 0.00074 -1.06046 D20 -3.13398 -0.00001 0.00068 0.00044 0.00112 -3.13286 D21 -1.06111 0.00001 0.00006 0.00043 0.00049 -1.06062 D22 1.07682 -0.00001 0.00046 0.00024 0.00070 1.07752 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.026384 0.001800 NO RMS Displacement 0.007063 0.001200 NO Predicted change in Energy=-5.584572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519237 2.324965 0.611970 2 1 0 -2.591331 2.441398 0.383533 3 6 0 -1.028815 0.970465 0.552671 4 1 0 -1.810581 0.194618 0.507523 5 6 0 -0.761866 3.391207 0.928124 6 1 0 0.311674 3.360943 1.182587 7 6 0 0.274737 0.637034 0.540193 8 1 0 1.117820 1.348830 0.567739 9 8 0 0.791096 -0.634506 0.485833 10 8 0 -1.179837 4.697767 0.995782 11 6 0 -0.145371 -1.704657 0.448415 12 1 0 -0.782227 -1.637094 -0.467232 13 1 0 0.497380 -2.620028 0.415748 14 1 0 -0.782991 -1.701032 1.365710 15 6 0 -2.547082 4.949165 0.694239 16 1 0 -2.644464 6.058393 0.804767 17 1 0 -2.783344 4.634354 -0.351505 18 1 0 -3.212442 4.419561 1.418711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102327 0.000000 3 C 1.441769 2.152605 0.000000 4 H 2.152711 2.381798 1.102332 0.000000 5 C 1.345525 2.132055 2.464187 3.390411 0.000000 6 H 2.179699 3.148252 2.812133 3.871084 1.103701 7 C 2.464266 3.390371 1.345578 2.131983 2.968251 8 H 2.812270 3.871103 2.179777 3.148232 2.799001 9 O 3.756596 4.573014 2.427442 2.730685 4.337474 10 O 2.427487 2.731001 3.756585 4.573246 1.373454 11 C 4.260529 4.814218 2.819152 2.526591 5.155387 12 H 4.172022 4.542108 2.810760 2.315778 5.218357 13 H 5.343987 5.929519 3.903800 3.641063 6.163050 14 H 4.161590 4.625418 2.803276 2.320758 5.111050 15 C 2.819515 2.527330 4.260896 4.814874 2.380951 16 H 3.904074 3.641828 5.344238 5.930225 3.266997 17 H 2.803486 2.320821 4.161730 4.625522 2.696152 18 H 2.811603 2.317435 4.173070 4.543745 2.702500 6 7 8 9 10 6 H 0.000000 7 C 2.798878 0.000000 8 H 2.253111 1.103722 0.000000 9 O 4.083984 1.373461 2.011735 0.000000 10 O 2.011616 4.337384 4.083850 5.707693 0.000000 11 C 5.138891 2.380846 3.306610 1.422530 6.508514 12 H 5.375770 2.702542 3.687423 2.094961 6.513752 13 H 6.032789 3.267033 4.019935 2.008352 7.529915 14 H 5.182221 2.695704 3.681236 2.095092 6.421757 15 C 3.306572 5.155664 5.139059 6.508783 1.422493 16 H 4.019669 6.163024 6.032491 7.529919 2.008213 17 H 3.681596 5.111317 5.182544 6.421732 2.095337 18 H 3.687251 5.219169 5.376310 6.514766 2.094696 11 12 13 14 15 11 C 0.000000 12 H 1.117390 0.000000 13 H 1.118973 1.839350 0.000000 14 H 1.117140 1.834057 1.840199 0.000000 15 C 7.078276 6.916830 8.163271 6.912888 0.000000 16 H 8.163173 8.019128 9.237830 7.999276 1.118966 17 H 6.912441 6.583990 7.998618 6.862023 1.117365 18 H 6.917691 6.793070 8.020257 6.585340 1.117159 16 17 18 16 H 0.000000 17 H 1.839602 0.000000 18 H 1.839917 1.834101 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720706 0.498355 0.012164 2 1 0 -1.183283 1.491689 0.132315 3 6 0 0.720849 0.498236 -0.012731 4 1 0 1.183755 1.491476 -0.132428 5 6 0 -1.480093 -0.605729 -0.109347 6 1 0 -1.099353 -1.632582 -0.246340 7 6 0 1.480137 -0.605990 0.108712 8 1 0 1.099299 -1.632783 0.246043 9 8 0 2.852467 -0.658521 0.090186 10 8 0 -2.852392 -0.658469 -0.089634 11 6 0 3.538037 0.575686 -0.083945 12 1 0 3.310165 1.273517 0.758473 13 1 0 4.618287 0.284036 -0.073964 14 1 0 3.263152 1.043448 -1.060489 15 6 0 -3.538243 0.575590 0.084128 16 1 0 -4.618316 0.283234 0.076593 17 1 0 -3.262907 1.044314 1.060341 18 1 0 -3.311281 1.272678 -0.758844 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9969279 0.7000802 0.6568059 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7278304840 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922832159993E-01 A.U. after 10 cycles Convg = 0.7434D-08 -V/T = 0.9969 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 -0.000054018 0.000021498 -0.000002909 2 1 -0.000047161 0.000018994 0.000021284 3 6 0.000040971 -0.000076231 -0.000000975 4 1 -0.000034238 -0.000020958 -0.000014310 5 6 0.000147459 0.000031575 -0.000024744 6 1 -0.000029937 0.000018482 0.000020082 7 6 0.000075491 0.000106482 -0.000033981 8 1 -0.000018785 -0.000054571 0.000012047 9 8 -0.000024209 0.000053330 0.000014812 10 8 0.000041446 -0.000057773 0.000015882 11 6 -0.000032157 -0.000086236 -0.000158015 12 1 0.000033364 0.000049225 0.000071793 13 1 -0.000005260 -0.000008233 0.000055681 14 1 -0.000013735 -0.000020872 0.000040241 15 6 -0.000054618 0.000056157 -0.000162731 16 1 -0.000034235 0.000008927 0.000044078 17 1 0.000026866 -0.000022675 0.000075634 18 1 -0.000017245 -0.000017120 0.000026130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162731 RMS 0.000054935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138123 RMS 0.000042277 Search for a local minimum. Step number 14 out of a maximum of 75 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 6 7 8 9 10 11 12 13 14 DE= -6.71D-07 DEPred=-5.58D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.52D-02 DXMaxT set to 1.03D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00320 0.01249 0.01305 0.01319 Eigenvalues --- 0.02015 0.02026 0.02073 0.02173 0.03121 Eigenvalues --- 0.04065 0.10193 0.10586 0.10883 0.11623 Eigenvalues --- 0.14412 0.15715 0.16000 0.16001 0.16024 Eigenvalues --- 0.16048 0.16192 0.16221 0.16960 0.17348 Eigenvalues --- 0.21979 0.22495 0.22942 0.26982 0.29818 Eigenvalues --- 0.33668 0.34743 0.37219 0.37230 0.37230 Eigenvalues --- 0.37232 0.37250 0.37293 0.37379 0.38622 Eigenvalues --- 0.40864 0.41700 0.44196 0.47605 0.51123 Eigenvalues --- 0.79394 0.81610 0.86418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.47059288D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63009 -0.95973 0.00983 0.29419 0.02562 Iteration 1 RMS(Cart)= 0.00638433 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00001817 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 2.08310 0.00004 0.00000 0.00005 0.00005 2.08315 R2 2.72455 0.00006 -0.00006 -0.00007 -0.00014 2.72441 R3 2.54267 0.00006 0.00009 -0.00014 -0.00006 2.54262 R4 2.08310 0.00004 -0.00001 0.00005 0.00005 2.08315 R5 2.54277 0.00000 0.00006 -0.00007 -0.00001 2.54276 R6 2.08569 -0.00002 0.00006 -0.00006 0.00000 2.08569 R7 2.59545 -0.00002 -0.00006 0.00005 -0.00001 2.59544 R8 2.08573 -0.00005 0.00005 -0.00005 0.00000 2.08573 R9 2.59546 0.00000 -0.00008 0.00009 0.00001 2.59548 R10 2.68819 0.00006 -0.00006 0.00009 0.00003 2.68822 R11 2.68812 0.00008 -0.00006 0.00008 0.00002 2.68814 R12 2.11156 -0.00007 0.00009 -0.00004 0.00005 2.11161 R13 2.11455 0.00000 0.00003 -0.00002 0.00001 2.11456 R14 2.11109 0.00004 -0.00007 0.00004 -0.00003 2.11106 R15 2.11454 0.00002 0.00004 -0.00004 0.00000 2.11454 R16 2.11151 -0.00007 0.00009 -0.00006 0.00004 2.11155 R17 2.11112 0.00004 -0.00008 0.00006 -0.00001 2.11111 A1 2.00593 -0.00001 -0.00011 -0.00003 -0.00015 2.00578 A2 2.10881 -0.00004 -0.00015 -0.00014 -0.00029 2.10852 A3 2.16841 0.00005 0.00026 0.00017 0.00044 2.16885 A4 2.00608 -0.00003 -0.00004 -0.00011 -0.00015 2.00593 A5 2.16846 0.00004 0.00026 0.00018 0.00043 2.16889 A6 2.10861 -0.00001 -0.00022 -0.00006 -0.00028 2.10833 A7 2.18945 0.00009 -0.00003 0.00017 0.00014 2.18959 A8 2.20697 -0.00014 0.00011 -0.00018 -0.00007 2.20689 A9 1.88676 0.00005 -0.00008 0.00001 -0.00007 1.88669 A10 2.18948 0.00007 -0.00003 0.00015 0.00013 2.18960 A11 2.20680 -0.00008 0.00007 -0.00011 -0.00003 2.20677 A12 1.88690 0.00001 -0.00005 -0.00005 -0.00009 1.88680 A13 2.03757 0.00002 -0.00005 0.00018 0.00012 2.03769 A14 2.03777 -0.00007 -0.00001 0.00008 0.00006 2.03783 A15 1.92973 -0.00005 -0.00004 0.00004 0.00001 1.92973 A16 1.81113 0.00003 0.00003 -0.00005 -0.00002 1.81112 A17 1.93018 0.00001 0.00007 -0.00006 0.00001 1.93020 A18 1.93149 0.00006 -0.00028 0.00021 -0.00007 1.93142 A19 1.92555 0.00000 0.00000 0.00002 0.00001 1.92556 A20 1.93315 -0.00004 0.00022 -0.00017 0.00006 1.93321 A21 1.81100 0.00005 0.00004 -0.00008 -0.00003 1.81097 A22 1.93033 -0.00003 0.00003 0.00002 0.00005 1.93038 A23 1.92965 -0.00003 0.00000 -0.00002 -0.00002 1.92963 A24 1.93193 0.00005 -0.00025 0.00016 -0.00008 1.93185 A25 1.93269 -0.00003 0.00017 -0.00010 0.00007 1.93276 A26 1.92563 -0.00001 -0.00001 0.00002 0.00001 1.92564 D1 -0.22440 0.00002 0.00654 0.00445 0.01099 -0.21340 D2 2.90792 0.00002 0.00675 0.00483 0.01157 2.91949 D3 2.90831 0.00000 0.00684 0.00446 0.01130 2.91961 D4 -0.24256 0.00001 0.00705 0.00483 0.01188 -0.23067 D5 3.12645 -0.00002 0.00043 -0.00009 0.00034 3.12679 D6 -0.01159 0.00001 0.00018 0.00022 0.00040 -0.01119 D7 -0.00576 -0.00001 0.00011 -0.00010 0.00001 -0.00575 D8 3.13938 0.00002 -0.00014 0.00021 0.00007 3.13946 D9 -0.00621 0.00000 0.00009 0.00016 0.00026 -0.00595 D10 3.14050 -0.00002 -0.00002 -0.00035 -0.00037 3.14013 D11 3.12559 0.00001 0.00031 0.00056 0.00087 3.12646 D12 -0.01088 -0.00001 0.00020 0.00004 0.00024 -0.01064 D13 -0.00675 -0.00002 -0.00005 -0.00035 -0.00039 -0.00714 D14 3.13789 0.00001 -0.00026 -0.00008 -0.00034 3.13755 D15 -0.00819 0.00001 -0.00030 0.00031 0.00002 -0.00818 D16 3.13779 -0.00001 -0.00039 -0.00013 -0.00052 3.13726 D17 1.07754 -0.00003 0.00024 0.00002 0.00026 1.07780 D18 -3.13413 0.00003 -0.00009 0.00025 0.00016 -3.13397 D19 -1.06046 -0.00001 0.00022 0.00000 0.00023 -1.06023 D20 -3.13286 -0.00004 0.00067 -0.00027 0.00041 -3.13245 D21 -1.06062 0.00003 0.00042 -0.00011 0.00031 -1.06031 D22 1.07752 -0.00002 0.00044 -0.00009 0.00035 1.07787 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.023472 0.001800 NO RMS Displacement 0.006385 0.001200 NO Predicted change in Energy=-2.875473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518687 2.325163 0.612196 2 1 0 -2.592072 2.440819 0.389373 3 6 0 -1.028261 0.970770 0.552295 4 1 0 -1.810077 0.195281 0.501591 5 6 0 -0.760307 3.392450 0.922219 6 1 0 0.314679 3.363523 1.170663 7 6 0 0.275119 0.636513 0.546085 8 1 0 1.118588 1.347567 0.580160 9 8 0 0.790904 -0.635271 0.491854 10 8 0 -1.178918 4.698789 0.990049 11 6 0 -0.145953 -1.704825 0.447202 12 1 0 -0.777698 -1.635163 -0.471854 13 1 0 0.496476 -2.620486 0.416258 14 1 0 -0.788628 -1.702612 1.360947 15 6 0 -2.547943 4.948757 0.695420 16 1 0 -2.645386 6.058142 0.804319 17 1 0 -2.789697 4.631857 -0.348456 18 1 0 -3.209019 4.420110 1.424486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102353 0.000000 3 C 1.441696 2.152463 0.000000 4 H 2.152566 2.380452 1.102357 0.000000 5 C 1.345495 2.131875 2.464382 3.391288 0.000000 6 H 2.179749 3.148174 2.812673 3.872984 1.103701 7 C 2.464478 3.391293 1.345573 2.131832 2.967958 8 H 2.812817 3.873061 2.179842 3.148176 2.797998 9 O 3.756709 4.573550 2.427422 2.730387 4.337511 10 O 2.427409 2.730613 3.756655 4.573679 1.373447 11 C 4.260567 4.813857 2.819277 2.526395 5.156092 12 H 4.172339 4.543930 2.811147 2.316015 5.217340 13 H 5.344036 5.929306 3.903901 3.640880 6.163676 14 H 4.161321 4.622163 2.803269 2.320312 5.113995 15 C 2.819492 2.526928 4.260787 4.814307 2.381002 16 H 3.904035 3.641434 5.344152 5.929800 3.267007 17 H 2.803418 2.320365 4.161438 4.622277 2.696139 18 H 2.811732 2.317256 4.173053 4.545103 2.702693 6 7 8 9 10 6 H 0.000000 7 C 2.797900 0.000000 8 H 2.249231 1.103720 0.000000 9 O 4.083861 1.373466 2.011672 0.000000 10 O 2.011564 4.337443 4.083776 5.707941 0.000000 11 C 5.140401 2.380955 3.306636 1.422547 6.509069 12 H 5.373826 2.702801 3.687725 2.095000 6.512840 13 H 6.034114 3.267093 4.019867 2.008353 7.530469 14 H 5.188373 2.695750 3.681127 2.095104 6.424004 15 C 3.306573 5.156300 5.140555 6.509279 1.422505 16 H 4.019597 6.163610 6.033842 7.530438 2.008199 17 H 3.681514 5.114301 5.188793 6.424131 2.095396 18 H 3.687445 5.217894 5.374159 6.513529 2.094686 11 12 13 14 15 11 C 0.000000 12 H 1.117416 0.000000 13 H 1.118976 1.839327 0.000000 14 H 1.117124 1.834074 1.840223 0.000000 15 C 7.078229 6.916958 8.163324 6.912223 0.000000 16 H 8.163232 8.018966 9.237990 7.999168 1.118967 17 H 6.912018 6.583229 7.998762 6.859434 1.117384 18 H 6.917535 6.795128 8.019801 6.584076 1.117152 16 17 18 16 H 0.000000 17 H 1.839566 0.000000 18 H 1.839956 1.834119 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720720 0.497973 0.011502 2 1 0 -1.183415 1.491998 0.125559 3 6 0 0.720789 0.497895 -0.011776 4 1 0 1.183748 1.491826 -0.125624 5 6 0 -1.480305 -0.606556 -0.104264 6 1 0 -1.099884 -1.634374 -0.234746 7 6 0 1.480344 -0.606760 0.103896 8 1 0 1.099860 -1.634563 0.234471 9 8 0 2.852713 -0.658693 0.086116 10 8 0 -2.852639 -0.658647 -0.085775 11 6 0 3.538130 0.576672 -0.080362 12 1 0 3.309644 1.269504 0.766040 13 1 0 4.618435 0.285180 -0.071394 14 1 0 3.263729 1.050111 -1.054286 15 6 0 -3.538275 0.576599 0.080332 16 1 0 -4.618417 0.284473 0.073661 17 1 0 -3.263647 1.050883 1.054078 18 1 0 -3.310418 1.268741 -0.766456 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9983633 0.7000874 0.6566819 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7263887975 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922837516364E-01 A.U. after 10 cycles Convg = 0.7196D-08 -V/T = 0.9969 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 -0.000100084 -0.000012095 -0.000027546 2 1 -0.000043649 0.000017261 0.000011687 3 6 0.000015968 -0.000097908 0.000010891 4 1 -0.000031016 -0.000019864 -0.000016074 5 6 0.000178787 0.000070995 0.000002332 6 1 -0.000032727 0.000024864 0.000016213 7 6 0.000099840 0.000085870 -0.000004715 8 1 -0.000018353 -0.000059389 -0.000004660 9 8 -0.000028364 0.000044756 0.000004728 10 8 0.000034618 -0.000041028 0.000007499 11 6 -0.000028289 -0.000062239 -0.000186419 12 1 0.000040694 0.000054244 0.000087178 13 1 -0.000005774 -0.000006137 0.000060845 14 1 -0.000015711 -0.000022786 0.000046355 15 6 -0.000043379 0.000054248 -0.000174445 16 1 -0.000036683 0.000008200 0.000050593 17 1 0.000033732 -0.000023200 0.000087416 18 1 -0.000019610 -0.000015792 0.000028121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186419 RMS 0.000060721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130856 RMS 0.000045943 Search for a local minimum. Step number 15 out of a maximum of 75 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 6 7 8 9 10 11 12 13 14 15 DE= -5.36D-07 DEPred=-2.88D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 2.30D-02 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00320 0.01240 0.01311 0.01322 Eigenvalues --- 0.02016 0.02025 0.02072 0.02172 0.03231 Eigenvalues --- 0.03996 0.10192 0.10595 0.10885 0.11675 Eigenvalues --- 0.14455 0.15754 0.16001 0.16004 0.16024 Eigenvalues --- 0.16056 0.16200 0.16223 0.16965 0.17367 Eigenvalues --- 0.21978 0.22503 0.22891 0.26855 0.30060 Eigenvalues --- 0.33598 0.34656 0.37220 0.37230 0.37230 Eigenvalues --- 0.37235 0.37250 0.37354 0.37363 0.38716 Eigenvalues --- 0.40895 0.41992 0.44192 0.46681 0.52065 Eigenvalues --- 0.74873 0.84556 0.89213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.83123192D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33550 -0.71054 -3.43781 2.16361 0.64924 Iteration 1 RMS(Cart)= 0.01077217 RMS(Int)= 0.00004190 Iteration 2 RMS(Cart)= 0.00005161 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 2.08315 0.00004 0.00012 0.00001 0.00013 2.08327 R2 2.72441 0.00009 -0.00015 0.00007 -0.00008 2.72434 R3 2.54262 0.00013 0.00006 0.00018 0.00024 2.54286 R4 2.08315 0.00004 0.00011 0.00001 0.00012 2.08327 R5 2.54276 0.00003 0.00003 0.00011 0.00014 2.54291 R6 2.08569 -0.00003 -0.00002 -0.00010 -0.00012 2.08557 R7 2.59544 -0.00001 -0.00004 0.00006 0.00003 2.59547 R8 2.08573 -0.00005 -0.00007 -0.00006 -0.00013 2.08560 R9 2.59548 -0.00002 -0.00003 0.00005 0.00002 2.59550 R10 2.68822 0.00003 0.00010 -0.00007 0.00003 2.68826 R11 2.68814 0.00007 0.00016 -0.00011 0.00005 2.68819 R12 2.11161 -0.00009 -0.00003 -0.00012 -0.00014 2.11147 R13 2.11456 0.00000 0.00002 -0.00007 -0.00004 2.11451 R14 2.11106 0.00005 -0.00002 0.00008 0.00006 2.11112 R15 2.11454 0.00002 0.00006 -0.00010 -0.00004 2.11450 R16 2.11155 -0.00008 -0.00003 -0.00012 -0.00015 2.11140 R17 2.11111 0.00004 -0.00001 0.00008 0.00007 2.11118 A1 2.00578 -0.00001 -0.00020 -0.00009 -0.00029 2.00550 A2 2.10852 -0.00004 -0.00052 -0.00004 -0.00056 2.10796 A3 2.16885 0.00006 0.00072 0.00013 0.00086 2.16970 A4 2.00593 -0.00003 -0.00026 -0.00010 -0.00036 2.00558 A5 2.16889 0.00004 0.00068 0.00014 0.00082 2.16971 A6 2.10833 -0.00001 -0.00042 -0.00004 -0.00046 2.10787 A7 2.18959 0.00009 0.00037 0.00015 0.00052 2.19011 A8 2.20689 -0.00013 -0.00040 0.00004 -0.00036 2.20653 A9 1.88669 0.00004 0.00003 -0.00019 -0.00016 1.88654 A10 2.18960 0.00008 0.00032 0.00018 0.00050 2.19010 A11 2.20677 -0.00009 -0.00021 -0.00008 -0.00029 2.20648 A12 1.88680 0.00001 -0.00010 -0.00010 -0.00021 1.88660 A13 2.03769 -0.00001 0.00020 -0.00013 0.00006 2.03776 A14 2.03783 -0.00007 -0.00003 -0.00001 -0.00005 2.03778 A15 1.92973 -0.00006 -0.00021 0.00005 -0.00015 1.92958 A16 1.81112 0.00003 0.00016 -0.00017 -0.00002 1.81110 A17 1.93020 0.00000 0.00003 -0.00004 0.00000 1.93019 A18 1.93142 0.00007 0.00004 0.00036 0.00040 1.93182 A19 1.92556 0.00000 -0.00002 0.00005 0.00004 1.92560 A20 1.93321 -0.00005 0.00000 -0.00027 -0.00027 1.93294 A21 1.81097 0.00006 0.00030 -0.00027 0.00003 1.81100 A22 1.93038 -0.00004 -0.00005 -0.00005 -0.00011 1.93027 A23 1.92963 -0.00002 -0.00017 0.00007 -0.00010 1.92953 A24 1.93185 0.00005 0.00000 0.00033 0.00033 1.93218 A25 1.93276 -0.00004 0.00003 -0.00020 -0.00017 1.93259 A26 1.92564 -0.00001 -0.00010 0.00011 0.00001 1.92565 D1 -0.21340 0.00001 0.01599 0.00256 0.01855 -0.19486 D2 2.91949 0.00001 0.01649 0.00257 0.01906 2.93856 D3 2.91961 0.00000 0.01631 0.00269 0.01900 2.93861 D4 -0.23067 0.00000 0.01682 0.00270 0.01951 -0.21116 D5 3.12679 -0.00002 0.00030 0.00021 0.00051 3.12730 D6 -0.01119 0.00001 0.00070 0.00025 0.00095 -0.01024 D7 -0.00575 -0.00001 -0.00004 0.00007 0.00003 -0.00572 D8 3.13946 0.00002 0.00036 0.00012 0.00047 3.13993 D9 -0.00595 0.00000 0.00015 0.00009 0.00023 -0.00572 D10 3.14013 0.00000 -0.00014 0.00025 0.00011 3.14025 D11 3.12646 0.00000 0.00069 0.00010 0.00078 3.12724 D12 -0.01064 -0.00001 0.00040 0.00026 0.00066 -0.00998 D13 -0.00714 -0.00001 -0.00062 0.00003 -0.00059 -0.00773 D14 3.13755 0.00001 -0.00028 0.00007 -0.00021 3.13734 D15 -0.00818 0.00000 -0.00041 0.00055 0.00015 -0.00803 D16 3.13726 0.00000 -0.00065 0.00069 0.00004 3.13731 D17 1.07780 -0.00004 0.00010 -0.00021 -0.00011 1.07769 D18 -3.13397 0.00003 0.00014 0.00014 0.00028 -3.13369 D19 -1.06023 -0.00001 0.00025 -0.00029 -0.00005 -1.06028 D20 -3.13245 -0.00004 0.00033 -0.00067 -0.00033 -3.13279 D21 -1.06031 0.00003 0.00048 -0.00046 0.00002 -1.06028 D22 1.07787 -0.00002 0.00021 -0.00031 -0.00011 1.07777 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.038973 0.001800 NO RMS Displacement 0.010774 0.001200 NO Predicted change in Energy=-3.691623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517285 2.325680 0.612636 2 1 0 -2.592763 2.439972 0.399057 3 6 0 -1.026877 0.971343 0.552261 4 1 0 -1.808841 0.196573 0.492304 5 6 0 -0.757328 3.394996 0.912182 6 1 0 0.319896 3.368763 1.150750 7 6 0 0.276178 0.635486 0.556447 8 1 0 1.120461 1.344897 0.600784 9 8 0 0.790531 -0.636886 0.502085 10 8 0 -1.177508 4.700844 0.980067 11 6 0 -0.147427 -1.704901 0.444915 12 1 0 -0.770666 -1.630657 -0.479482 13 1 0 0.493941 -2.621363 0.416644 14 1 0 -0.798338 -1.705206 1.352855 15 6 0 -2.549595 4.947638 0.697122 16 1 0 -2.648080 6.057098 0.804056 17 1 0 -2.800111 4.627281 -0.343543 18 1 0 -3.203067 4.419824 1.433667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102422 0.000000 3 C 1.441656 2.152288 0.000000 4 H 2.152343 2.378249 1.102421 0.000000 5 C 1.345622 2.131711 2.465014 3.392917 0.000000 6 H 2.180097 3.148218 2.814180 3.876578 1.103637 7 C 2.465040 3.392899 1.345648 2.131681 2.968093 8 H 2.814210 3.876586 2.180128 3.148210 2.797493 9 O 3.756997 4.574314 2.427321 2.729740 4.338216 10 O 2.427315 2.729847 3.756979 4.574380 1.373462 11 C 4.260308 4.812665 2.819084 2.525499 5.157448 12 H 4.171661 4.545535 2.810790 2.315371 5.214795 13 H 5.343844 5.928336 3.903692 3.639958 6.165047 14 H 4.160871 4.616513 2.803051 2.319144 5.119369 15 C 2.819125 2.525687 4.260349 4.812825 2.381001 16 H 3.903693 3.640149 5.343838 5.928512 3.267020 17 H 2.803086 2.319217 4.160854 4.616539 2.695985 18 H 2.810941 2.315751 4.171894 4.545974 2.702564 6 7 8 9 10 6 H 0.000000 7 C 2.797483 0.000000 8 H 2.244862 1.103650 0.000000 9 O 4.085032 1.373479 2.011481 0.000000 10 O 2.011415 4.338178 4.084960 5.709028 0.000000 11 C 5.143798 2.381028 3.306524 1.422564 6.510071 12 H 5.370398 2.702672 3.687445 2.094848 6.510277 13 H 6.037451 3.267114 4.019658 2.008337 7.531660 14 H 5.199659 2.695866 3.681104 2.095142 6.428081 15 C 3.306448 5.157464 5.143767 6.510098 1.422529 16 H 4.019480 6.164938 6.037223 7.531576 2.008230 17 H 3.681198 5.119371 5.199681 6.428005 2.095279 18 H 3.687280 5.214966 5.370453 6.510528 2.094663 11 12 13 14 15 11 C 0.000000 12 H 1.117340 0.000000 13 H 1.118953 1.839503 0.000000 14 H 1.117157 1.834061 1.840060 0.000000 15 C 7.077449 6.915413 8.162815 6.910659 0.000000 16 H 8.162773 8.017089 9.237860 7.998505 1.118944 17 H 6.910494 6.580191 7.998218 6.854579 1.117305 18 H 6.915694 6.795957 8.017513 6.580672 1.117188 16 17 18 16 H 0.000000 17 H 1.839694 0.000000 18 H 1.839860 1.834090 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720742 0.496890 0.010390 2 1 0 -1.183519 1.492053 0.114414 3 6 0 0.720761 0.496855 -0.010655 4 1 0 1.183668 1.491955 -0.114693 5 6 0 -1.480976 -0.608328 -0.095611 6 1 0 -1.101617 -1.637772 -0.215388 7 6 0 1.480963 -0.608409 0.095425 8 1 0 1.101548 -1.637838 0.215272 9 8 0 2.853421 -0.658813 0.079231 10 8 0 -2.853412 -0.658781 -0.079076 11 6 0 3.537943 0.578787 -0.073949 12 1 0 3.307343 1.262863 0.778877 13 1 0 4.618471 0.288168 -0.066513 14 1 0 3.264613 1.061588 -1.043606 15 6 0 -3.537959 0.578774 0.074034 16 1 0 -4.618412 0.287881 0.067868 17 1 0 -3.264446 1.061898 1.043649 18 1 0 -3.307662 1.262544 -0.778921 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9982942 0.7000943 0.6564667 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7229319249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922843918225E-01 A.U. after 11 cycles Convg = 0.3234D-08 -V/T = 0.9969 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 -0.000007032 0.000028680 0.000001253 2 1 -0.000012083 0.000005338 -0.000000432 3 6 0.000052976 -0.000040636 0.000005482 4 1 -0.000013036 -0.000003528 -0.000001769 5 6 0.000059293 -0.000044799 0.000009624 6 1 -0.000008170 0.000004026 0.000001952 7 6 -0.000004071 0.000069462 -0.000018933 8 1 -0.000010044 -0.000022037 0.000001543 9 8 -0.000019490 0.000033357 0.000016930 10 8 0.000032233 -0.000032551 -0.000010875 11 6 -0.000007238 -0.000028445 -0.000115265 12 1 0.000017354 0.000026406 0.000048380 13 1 -0.000001537 -0.000017373 0.000031671 14 1 -0.000013569 -0.000015978 0.000033272 15 6 -0.000026931 0.000038669 -0.000090591 16 1 -0.000031633 0.000019482 0.000030336 17 1 0.000012631 -0.000011594 0.000040478 18 1 -0.000019653 -0.000008480 0.000016944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115265 RMS 0.000032476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070430 RMS 0.000022257 Search for a local minimum. Step number 16 out of a maximum of 75 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 6 7 8 9 10 11 12 13 14 15 16 DE= -6.40D-07 DEPred=-3.69D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.82D-02 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00320 0.01230 0.01312 0.01335 Eigenvalues --- 0.02016 0.02026 0.02075 0.02178 0.03346 Eigenvalues --- 0.03940 0.10193 0.10531 0.10881 0.11186 Eigenvalues --- 0.14521 0.15617 0.16001 0.16004 0.16025 Eigenvalues --- 0.16052 0.16201 0.16220 0.16528 0.17450 Eigenvalues --- 0.21982 0.22484 0.23185 0.26571 0.29882 Eigenvalues --- 0.33131 0.34598 0.37214 0.37230 0.37230 Eigenvalues --- 0.37238 0.37248 0.37288 0.37406 0.38365 Eigenvalues --- 0.40625 0.41561 0.44127 0.45499 0.52289 Eigenvalues --- 0.62643 0.82301 0.87868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.33773131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10150 0.49412 -0.85409 -0.40922 0.66769 Iteration 1 RMS(Cart)= 0.00281920 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000363 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 2.08327 0.00001 0.00006 -0.00002 0.00004 2.08332 R2 2.72434 0.00000 -0.00003 -0.00001 -0.00004 2.72429 R3 2.54286 -0.00002 -0.00001 0.00000 -0.00001 2.54285 R4 2.08327 0.00001 0.00006 -0.00002 0.00004 2.08332 R5 2.54291 -0.00005 -0.00002 -0.00003 -0.00006 2.54285 R6 2.08557 -0.00001 -0.00006 0.00000 -0.00006 2.08551 R7 2.59547 0.00001 0.00004 -0.00001 0.00004 2.59550 R8 2.08560 -0.00002 -0.00007 -0.00001 -0.00008 2.08552 R9 2.59550 -0.00001 0.00004 -0.00003 0.00001 2.59551 R10 2.68826 0.00003 0.00008 -0.00002 0.00006 2.68832 R11 2.68819 0.00007 0.00011 0.00001 0.00012 2.68831 R12 2.11147 -0.00005 -0.00008 -0.00006 -0.00014 2.11132 R13 2.11451 0.00001 -0.00001 0.00002 0.00001 2.11453 R14 2.11112 0.00003 0.00005 0.00006 0.00011 2.11123 R15 2.11450 0.00003 -0.00001 0.00004 0.00003 2.11453 R16 2.11140 -0.00004 -0.00009 -0.00003 -0.00012 2.11128 R17 2.11118 0.00003 0.00006 0.00003 0.00009 2.11127 A1 2.00550 0.00001 -0.00004 0.00001 -0.00004 2.00546 A2 2.10796 0.00000 -0.00016 0.00006 -0.00010 2.10786 A3 2.16970 -0.00001 0.00020 -0.00006 0.00014 2.16984 A4 2.00558 0.00000 -0.00012 0.00002 -0.00010 2.00547 A5 2.16971 -0.00001 0.00018 -0.00006 0.00012 2.16983 A6 2.10787 0.00001 -0.00007 0.00004 -0.00002 2.10785 A7 2.19011 0.00003 0.00022 0.00000 0.00022 2.19033 A8 2.20653 -0.00005 -0.00025 0.00003 -0.00022 2.20631 A9 1.88654 0.00002 0.00003 -0.00003 0.00000 1.88654 A10 2.19010 0.00003 0.00021 0.00001 0.00022 2.19032 A11 2.20648 -0.00004 -0.00017 0.00000 -0.00017 2.20631 A12 1.88660 0.00001 -0.00004 -0.00001 -0.00005 1.88654 A13 2.03776 0.00001 0.00011 -0.00003 0.00008 2.03784 A14 2.03778 0.00001 0.00002 0.00004 0.00006 2.03784 A15 1.92958 -0.00002 -0.00006 -0.00006 -0.00012 1.92946 A16 1.81110 0.00002 0.00002 0.00007 0.00009 1.81118 A17 1.93019 0.00000 -0.00005 0.00004 0.00000 1.93019 A18 1.93182 0.00003 0.00026 0.00010 0.00036 1.93219 A19 1.92560 0.00000 0.00000 -0.00002 -0.00002 1.92558 A20 1.93294 -0.00003 -0.00018 -0.00012 -0.00030 1.93263 A21 1.81100 0.00004 0.00006 0.00012 0.00019 1.81119 A22 1.93027 -0.00002 -0.00004 -0.00007 -0.00011 1.93016 A23 1.92953 -0.00001 -0.00008 0.00003 -0.00005 1.92948 A24 1.93218 0.00002 0.00021 0.00009 0.00031 1.93249 A25 1.93259 -0.00003 -0.00013 -0.00013 -0.00026 1.93234 A26 1.92565 -0.00001 -0.00002 -0.00004 -0.00007 1.92558 D1 -0.19486 0.00000 0.00404 0.00052 0.00455 -0.19031 D2 2.93856 0.00000 0.00422 0.00052 0.00475 2.94331 D3 2.93861 0.00000 0.00398 0.00073 0.00471 2.94332 D4 -0.21116 0.00000 0.00417 0.00074 0.00491 -0.20625 D5 3.12730 0.00000 -0.00018 0.00044 0.00026 3.12756 D6 -0.01024 0.00000 0.00030 0.00003 0.00033 -0.00991 D7 -0.00572 0.00000 -0.00012 0.00021 0.00010 -0.00562 D8 3.13993 0.00000 0.00035 -0.00019 0.00016 3.14009 D9 -0.00572 0.00000 0.00007 0.00010 0.00017 -0.00555 D10 3.14025 -0.00001 -0.00015 -0.00002 -0.00017 3.14008 D11 3.12724 0.00000 0.00026 0.00011 0.00038 3.12762 D12 -0.00998 0.00000 0.00005 -0.00001 0.00004 -0.00994 D13 -0.00773 0.00000 -0.00040 0.00056 0.00016 -0.00757 D14 3.13734 0.00000 0.00001 0.00022 0.00022 3.13756 D15 -0.00803 0.00001 0.00021 0.00028 0.00049 -0.00754 D16 3.13731 0.00000 0.00002 0.00018 0.00020 3.13751 D17 1.07769 -0.00002 -0.00022 -0.00035 -0.00057 1.07712 D18 -3.13369 0.00001 0.00007 -0.00023 -0.00015 -3.13384 D19 -1.06028 -0.00001 -0.00015 -0.00031 -0.00046 -1.06074 D20 -3.13279 -0.00003 -0.00026 -0.00064 -0.00090 -3.13369 D21 -1.06028 0.00002 0.00000 -0.00049 -0.00049 -1.06077 D22 1.07777 -0.00001 -0.00011 -0.00057 -0.00068 1.07709 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010008 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-7.977393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516852 2.325846 0.612545 2 1 0 -2.592826 2.439867 0.401202 3 6 0 -1.026497 0.971514 0.552176 4 1 0 -1.808527 0.196954 0.489988 5 6 0 -0.756430 3.395573 0.909406 6 1 0 0.321332 3.370019 1.145454 7 6 0 0.276428 0.635321 0.559060 8 1 0 1.120913 1.344254 0.606056 9 8 0 0.790361 -0.637240 0.504994 10 8 0 -1.177043 4.701305 0.977223 11 6 0 -0.147847 -1.704888 0.444388 12 1 0 -0.768860 -1.629192 -0.481297 13 1 0 0.493191 -2.621612 0.416890 14 1 0 -0.800916 -1.706015 1.350848 15 6 0 -2.550014 4.947309 0.697577 16 1 0 -2.649092 6.056713 0.804708 17 1 0 -2.802823 4.626401 -0.342295 18 1 0 -3.201379 4.419254 1.435885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102445 0.000000 3 C 1.441634 2.152264 0.000000 4 H 2.152273 2.377743 1.102444 0.000000 5 C 1.345616 2.131665 2.465079 3.393226 0.000000 6 H 2.180186 3.148240 2.814507 3.877407 1.103605 7 C 2.465074 3.393217 1.345617 2.131660 2.967917 8 H 2.814493 3.877395 2.180185 3.148236 2.797204 9 O 3.756951 4.574419 2.427197 2.729528 4.338167 10 O 2.427193 2.729532 3.756950 4.574423 1.373481 11 C 4.260196 4.812357 2.819001 2.525261 5.157646 12 H 4.171129 4.545646 2.810359 2.314976 5.213682 13 H 5.343772 5.928095 3.903627 3.639720 6.165277 14 H 4.160957 4.615311 2.803198 2.318976 5.120845 15 C 2.818993 2.525260 4.260187 4.812356 2.381113 16 H 3.903621 3.639720 5.343766 5.928100 3.267231 17 H 2.803211 2.319012 4.160963 4.615335 2.696185 18 H 2.810315 2.314925 4.171087 4.545610 2.702384 6 7 8 9 10 6 H 0.000000 7 C 2.797222 0.000000 8 H 2.243659 1.103607 0.000000 9 O 4.085132 1.373485 2.011416 0.000000 10 O 2.011406 4.338164 4.085115 5.709093 0.000000 11 C 5.144541 2.381121 3.306531 1.422596 6.510182 12 H 5.369074 2.702404 3.687134 2.094733 6.509154 13 H 6.038211 3.267233 4.019690 2.008434 7.531850 14 H 5.202667 2.696192 3.681342 2.095211 6.429216 15 C 3.306519 5.157635 5.144520 6.510175 1.422592 16 H 4.019683 6.165265 6.038185 7.531844 2.008437 17 H 3.681336 5.120834 5.202649 6.429213 2.095208 18 H 3.687104 5.213646 5.369027 6.509122 2.094722 11 12 13 14 15 11 C 0.000000 12 H 1.117264 0.000000 13 H 1.118959 1.839676 0.000000 14 H 1.117215 1.834035 1.839920 0.000000 15 C 7.077163 6.914667 8.162625 6.910342 0.000000 16 H 8.162628 8.016372 9.237839 7.998373 1.118960 17 H 6.910353 6.579420 7.998359 6.853747 1.117242 18 H 6.914639 6.795325 8.016357 6.579390 1.117236 16 17 18 16 H 0.000000 17 H 1.839849 0.000000 18 H 1.839749 1.834034 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720745 0.496575 0.010264 2 1 0 -1.183592 1.491982 0.111869 3 6 0 0.720743 0.496578 -0.010283 4 1 0 1.183599 1.491978 -0.111898 5 6 0 -1.481025 -0.608836 -0.093300 6 1 0 -1.101942 -1.638659 -0.210363 7 6 0 1.481019 -0.608832 0.093309 8 1 0 1.101924 -1.638659 0.210328 9 8 0 2.853500 -0.658831 0.077241 10 8 0 -2.853502 -0.658827 -0.077244 11 6 0 3.537847 0.579354 -0.072244 12 1 0 3.306422 1.261017 0.782190 13 1 0 4.618460 0.289017 -0.065264 14 1 0 3.264980 1.064683 -1.040834 15 6 0 -3.537841 0.579359 0.072232 16 1 0 -4.618455 0.289019 0.065407 17 1 0 -3.264978 1.064659 1.040870 18 1 0 -3.306390 1.261032 -0.782150 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9980717 0.7001324 0.6564428 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7236408963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922845000707E-01 A.U. after 10 cycles Convg = 0.2646D-08 -V/T = 0.9969 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 -0.000013749 0.000006101 -0.000007723 2 1 0.000000144 -0.000000180 -0.000000122 3 6 -0.000004662 -0.000013793 0.000002925 4 1 -0.000001509 0.000000574 -0.000000301 5 6 0.000004024 -0.000002230 0.000013410 6 1 0.000003444 0.000001779 0.000000981 7 6 0.000007105 0.000001691 -0.000005233 8 1 0.000003002 -0.000001376 -0.000002885 9 8 0.000000179 -0.000005602 0.000016672 10 8 0.000001980 0.000010760 -0.000014063 11 6 0.000001371 0.000005568 -0.000032425 12 1 -0.000001373 0.000002375 0.000008789 13 1 0.000000939 -0.000000115 0.000005141 14 1 0.000000652 -0.000002287 0.000008687 15 6 0.000002643 -0.000000418 -0.000009736 16 1 -0.000000535 -0.000001250 0.000008491 17 1 0.000002121 -0.000000059 0.000004020 18 1 -0.000005773 -0.000001538 0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032425 RMS 0.000007421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014063 RMS 0.000004341 Search for a local minimum. Step number 17 out of a maximum of 75 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.08D-07 DEPred=-7.98D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.65D-03 DXMaxT set to 1.03D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00321 0.01106 0.01280 0.01314 Eigenvalues --- 0.02016 0.02034 0.02077 0.02178 0.03464 Eigenvalues --- 0.04034 0.09343 0.10196 0.10722 0.10929 Eigenvalues --- 0.14591 0.15357 0.15997 0.16001 0.16008 Eigenvalues --- 0.16049 0.16179 0.16220 0.16466 0.17698 Eigenvalues --- 0.21995 0.22449 0.22988 0.26390 0.30162 Eigenvalues --- 0.32460 0.34642 0.36217 0.37227 0.37230 Eigenvalues --- 0.37235 0.37238 0.37255 0.37403 0.37726 Eigenvalues --- 0.40104 0.41228 0.44019 0.45673 0.53145 Eigenvalues --- 0.61661 0.82942 0.87824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.47220976D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15297 -0.08574 -0.21814 0.14274 0.00816 Iteration 1 RMS(Cart)= 0.00041007 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08332 0.00000 0.00001 0.00000 0.00000 2.08332 R2 2.72429 0.00001 0.00001 0.00002 0.00003 2.72432 R3 2.54285 0.00001 0.00002 -0.00001 0.00002 2.54286 R4 2.08332 0.00000 0.00001 0.00000 0.00001 2.08332 R5 2.54285 0.00001 0.00000 0.00002 0.00002 2.54287 R6 2.08551 0.00000 -0.00002 0.00002 0.00000 2.08551 R7 2.59550 0.00001 0.00001 0.00001 0.00002 2.59552 R8 2.08552 0.00000 -0.00002 0.00001 -0.00001 2.08551 R9 2.59551 0.00000 0.00000 0.00000 0.00001 2.59552 R10 2.68832 0.00000 0.00001 -0.00001 0.00000 2.68831 R11 2.68831 0.00000 0.00002 -0.00001 0.00001 2.68832 R12 2.11132 -0.00001 -0.00004 0.00000 -0.00004 2.11128 R13 2.11453 0.00000 0.00000 0.00000 0.00000 2.11452 R14 2.11123 0.00001 0.00003 0.00001 0.00004 2.11127 R15 2.11453 0.00000 0.00000 0.00000 0.00000 2.11452 R16 2.11128 0.00000 -0.00004 0.00000 -0.00003 2.11125 R17 2.11127 0.00001 0.00002 0.00001 0.00003 2.11130 A1 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A2 2.10786 0.00000 -0.00001 0.00000 0.00000 2.10785 A3 2.16984 0.00000 0.00001 0.00000 0.00000 2.16984 A4 2.00547 0.00000 -0.00002 -0.00001 -0.00002 2.00545 A5 2.16983 0.00000 0.00000 0.00000 0.00001 2.16984 A6 2.10785 0.00000 0.00001 0.00000 0.00002 2.10787 A7 2.19033 0.00000 0.00005 0.00000 0.00005 2.19038 A8 2.20631 0.00000 -0.00005 0.00001 -0.00004 2.20627 A9 1.88654 0.00000 0.00000 -0.00001 -0.00001 1.88653 A10 2.19032 0.00000 0.00005 0.00001 0.00006 2.19038 A11 2.20631 0.00000 -0.00004 0.00001 -0.00003 2.20628 A12 1.88654 0.00000 -0.00001 -0.00002 -0.00002 1.88652 A13 2.03784 -0.00001 0.00000 0.00000 0.00000 2.03784 A14 2.03784 0.00000 0.00000 0.00000 -0.00001 2.03783 A15 1.92946 0.00000 -0.00003 0.00006 0.00003 1.92949 A16 1.81118 0.00000 0.00002 -0.00002 0.00000 1.81118 A17 1.93019 -0.00001 0.00000 -0.00004 -0.00005 1.93014 A18 1.93219 0.00001 0.00010 0.00002 0.00012 1.93231 A19 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A20 1.93263 0.00000 -0.00008 -0.00003 -0.00010 1.93253 A21 1.81119 0.00000 0.00004 -0.00004 -0.00001 1.81118 A22 1.93016 0.00000 -0.00003 0.00002 -0.00002 1.93014 A23 1.92948 0.00000 -0.00001 0.00003 0.00002 1.92950 A24 1.93249 0.00001 0.00009 0.00001 0.00010 1.93259 A25 1.93234 0.00000 -0.00006 -0.00002 -0.00009 1.93225 A26 1.92558 0.00000 -0.00001 0.00001 -0.00001 1.92557 D1 -0.19031 0.00000 0.00019 0.00023 0.00042 -0.18989 D2 2.94331 0.00000 0.00016 0.00027 0.00043 2.94374 D3 2.94332 0.00000 0.00019 0.00021 0.00040 2.94372 D4 -0.20625 0.00000 0.00016 0.00025 0.00041 -0.20584 D5 3.12756 0.00000 0.00002 0.00005 0.00007 3.12763 D6 -0.00991 0.00000 0.00005 -0.00005 0.00000 -0.00991 D7 -0.00562 0.00000 0.00001 0.00007 0.00009 -0.00554 D8 3.14009 0.00000 0.00005 -0.00003 0.00002 3.14011 D9 -0.00555 0.00000 0.00000 0.00002 0.00003 -0.00552 D10 3.14008 0.00000 0.00003 -0.00004 -0.00001 3.14007 D11 3.12762 0.00000 -0.00002 0.00006 0.00004 3.12766 D12 -0.00994 0.00000 0.00001 0.00000 0.00001 -0.00993 D13 -0.00757 0.00000 0.00004 0.00032 0.00036 -0.00721 D14 3.13756 0.00000 0.00007 0.00023 0.00030 3.13786 D15 -0.00754 0.00000 0.00009 0.00029 0.00038 -0.00716 D16 3.13751 0.00000 0.00012 0.00024 0.00035 3.13786 D17 1.07712 -0.00001 -0.00014 -0.00035 -0.00049 1.07664 D18 -3.13384 0.00000 -0.00003 -0.00030 -0.00033 -3.13417 D19 -1.06074 -0.00001 -0.00011 -0.00036 -0.00048 -1.06122 D20 -3.13369 -0.00001 -0.00023 -0.00038 -0.00061 -3.13430 D21 -1.06077 0.00000 -0.00012 -0.00038 -0.00051 -1.06128 D22 1.07709 0.00000 -0.00017 -0.00035 -0.00052 1.07657 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.209704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4416 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3456 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1024 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3456 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1036 -DE/DX = 0.0 ! ! R7 R(5,10) 1.3735 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1036 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3735 -DE/DX = 0.0 ! ! R10 R(9,11) 1.4226 -DE/DX = 0.0 ! ! R11 R(10,15) 1.4226 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1173 -DE/DX = 0.0 ! ! R13 R(11,13) 1.119 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1172 -DE/DX = 0.0 ! ! R15 R(15,16) 1.119 -DE/DX = 0.0 ! ! R16 R(15,17) 1.1172 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1172 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9044 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7714 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.3226 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.9052 -DE/DX = 0.0 ! ! A5 A(1,3,7) 124.3222 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.771 -DE/DX = 0.0 ! ! A7 A(1,5,6) 125.4968 -DE/DX = 0.0 ! ! A8 A(1,5,10) 126.4124 -DE/DX = 0.0 ! ! A9 A(6,5,10) 108.0906 -DE/DX = 0.0 ! ! A10 A(3,7,8) 125.4964 -DE/DX = 0.0 ! ! A11 A(3,7,9) 126.4124 -DE/DX = 0.0 ! ! A12 A(8,7,9) 108.0909 -DE/DX = 0.0 ! ! A13 A(7,9,11) 116.7597 -DE/DX = 0.0 ! ! A14 A(5,10,15) 116.7596 -DE/DX = 0.0 ! ! A15 A(9,11,12) 110.55 -DE/DX = 0.0 ! ! A16 A(9,11,13) 103.7732 -DE/DX = 0.0 ! ! A17 A(9,11,14) 110.5916 -DE/DX = 0.0 ! ! A18 A(12,11,13) 110.7061 -DE/DX = 0.0 ! ! A19 A(12,11,14) 110.3276 -DE/DX = 0.0 ! ! A20 A(13,11,14) 110.7318 -DE/DX = 0.0 ! ! A21 A(10,15,16) 103.7736 -DE/DX = 0.0 ! ! A22 A(10,15,17) 110.59 -DE/DX = 0.0 ! ! A23 A(10,15,18) 110.5511 -DE/DX = 0.0 ! ! A24 A(16,15,17) 110.7233 -DE/DX = 0.0 ! ! A25 A(16,15,18) 110.7148 -DE/DX = 0.0 ! ! A26 A(17,15,18) 110.3276 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -10.9037 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 168.639 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 168.6398 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -11.8175 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.1959 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -0.5677 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -0.3223 -DE/DX = 0.0 ! ! D8 D(3,1,5,10) 179.9142 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -0.3178 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) 179.9134 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 179.1995 -DE/DX = 0.0 ! ! D12 D(4,3,7,9) -0.5694 -DE/DX = 0.0 ! ! D13 D(1,5,10,15) -0.4337 -DE/DX = 0.0 ! ! D14 D(6,5,10,15) 179.7688 -DE/DX = 0.0 ! ! D15 D(3,7,9,11) -0.4319 -DE/DX = 0.0 ! ! D16 D(8,7,9,11) 179.7661 -DE/DX = 0.0 ! ! D17 D(7,9,11,12) 61.7146 -DE/DX = 0.0 ! ! D18 D(7,9,11,13) -179.5558 -DE/DX = 0.0 ! ! D19 D(7,9,11,14) -60.776 -DE/DX = 0.0 ! ! D20 D(5,10,15,16) -179.5472 -DE/DX = 0.0 ! ! D21 D(5,10,15,17) -60.7778 -DE/DX = 0.0 ! ! D22 D(5,10,15,18) 61.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516852 2.325846 0.612545 2 1 0 -2.592826 2.439867 0.401202 3 6 0 -1.026497 0.971514 0.552176 4 1 0 -1.808527 0.196954 0.489988 5 6 0 -0.756430 3.395573 0.909406 6 1 0 0.321332 3.370019 1.145454 7 6 0 0.276428 0.635321 0.559060 8 1 0 1.120913 1.344254 0.606056 9 8 0 0.790361 -0.637240 0.504994 10 8 0 -1.177043 4.701305 0.977223 11 6 0 -0.147847 -1.704888 0.444388 12 1 0 -0.768860 -1.629192 -0.481297 13 1 0 0.493191 -2.621612 0.416890 14 1 0 -0.800916 -1.706015 1.350848 15 6 0 -2.550014 4.947309 0.697577 16 1 0 -2.649092 6.056713 0.804708 17 1 0 -2.802823 4.626401 -0.342295 18 1 0 -3.201379 4.419254 1.435885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102445 0.000000 3 C 1.441634 2.152264 0.000000 4 H 2.152273 2.377743 1.102444 0.000000 5 C 1.345616 2.131665 2.465079 3.393226 0.000000 6 H 2.180186 3.148240 2.814507 3.877407 1.103605 7 C 2.465074 3.393217 1.345617 2.131660 2.967917 8 H 2.814493 3.877395 2.180185 3.148236 2.797204 9 O 3.756951 4.574419 2.427197 2.729528 4.338167 10 O 2.427193 2.729532 3.756950 4.574423 1.373481 11 C 4.260196 4.812357 2.819001 2.525261 5.157646 12 H 4.171129 4.545646 2.810359 2.314976 5.213682 13 H 5.343772 5.928095 3.903627 3.639720 6.165277 14 H 4.160957 4.615311 2.803198 2.318976 5.120845 15 C 2.818993 2.525260 4.260187 4.812356 2.381113 16 H 3.903621 3.639720 5.343766 5.928100 3.267231 17 H 2.803211 2.319012 4.160963 4.615335 2.696185 18 H 2.810315 2.314925 4.171087 4.545610 2.702384 6 7 8 9 10 6 H 0.000000 7 C 2.797222 0.000000 8 H 2.243659 1.103607 0.000000 9 O 4.085132 1.373485 2.011416 0.000000 10 O 2.011406 4.338164 4.085115 5.709093 0.000000 11 C 5.144541 2.381121 3.306531 1.422596 6.510182 12 H 5.369074 2.702404 3.687134 2.094733 6.509154 13 H 6.038211 3.267233 4.019690 2.008434 7.531850 14 H 5.202667 2.696192 3.681342 2.095211 6.429216 15 C 3.306519 5.157635 5.144520 6.510175 1.422592 16 H 4.019683 6.165265 6.038185 7.531844 2.008437 17 H 3.681336 5.120834 5.202649 6.429213 2.095208 18 H 3.687104 5.213646 5.369027 6.509122 2.094722 11 12 13 14 15 11 C 0.000000 12 H 1.117264 0.000000 13 H 1.118959 1.839676 0.000000 14 H 1.117215 1.834035 1.839920 0.000000 15 C 7.077163 6.914667 8.162625 6.910342 0.000000 16 H 8.162628 8.016372 9.237839 7.998373 1.118960 17 H 6.910353 6.579420 7.998359 6.853747 1.117242 18 H 6.914639 6.795325 8.016357 6.579390 1.117236 16 17 18 16 H 0.000000 17 H 1.839849 0.000000 18 H 1.839749 1.834034 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720745 0.496575 0.010264 2 1 0 -1.183592 1.491982 0.111869 3 6 0 0.720743 0.496578 -0.010283 4 1 0 1.183599 1.491978 -0.111898 5 6 0 -1.481025 -0.608836 -0.093300 6 1 0 -1.101942 -1.638659 -0.210363 7 6 0 1.481019 -0.608832 0.093309 8 1 0 1.101924 -1.638659 0.210328 9 8 0 2.853500 -0.658831 0.077241 10 8 0 -2.853502 -0.658827 -0.077244 11 6 0 3.537847 0.579354 -0.072244 12 1 0 3.306422 1.261017 0.782190 13 1 0 4.618460 0.289017 -0.065264 14 1 0 3.264980 1.064683 -1.040834 15 6 0 -3.537841 0.579359 0.072232 16 1 0 -4.618455 0.289019 0.065407 17 1 0 -3.264978 1.064659 1.040870 18 1 0 -3.306390 1.261032 -0.782150 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9980717 0.7001324 0.6564428 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.46112 -1.44702 -1.27646 -1.08394 -1.04468 Alpha occ. eigenvalues -- -1.00974 -0.85150 -0.73315 -0.68361 -0.63818 Alpha occ. eigenvalues -- -0.62281 -0.60141 -0.59749 -0.56767 -0.50956 Alpha occ. eigenvalues -- -0.49120 -0.47586 -0.46804 -0.46243 -0.45236 Alpha occ. eigenvalues -- -0.44113 -0.39493 -0.30730 Alpha virt. eigenvalues -- 0.01969 0.08101 0.10040 0.10110 0.13903 Alpha virt. eigenvalues -- 0.14375 0.14501 0.14613 0.15209 0.15211 Alpha virt. eigenvalues -- 0.15742 0.15851 0.16355 0.16652 0.19480 Alpha virt. eigenvalues -- 0.19626 0.20749 0.23703 0.24308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219287 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870559 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.219285 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870559 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.019760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840702 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.019762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840702 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.215314 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.215313 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.081822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.928163 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896617 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.927775 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.081823 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.896617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.927789 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.928149 Mulliken atomic charges: 1 1 C -0.219287 2 H 0.129441 3 C -0.219285 4 H 0.129441 5 C -0.019760 6 H 0.159298 7 C -0.019762 8 H 0.159298 9 O -0.215314 10 O -0.215313 11 C -0.081822 12 H 0.071837 13 H 0.103383 14 H 0.072225 15 C -0.081823 16 H 0.103383 17 H 0.072211 18 H 0.071851 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089846 3 C -0.089845 5 C 0.139538 7 C 0.139536 9 O -0.215314 10 O -0.215313 11 C 0.165623 15 C 0.165622 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8525 Z= 0.0000 Tot= 1.8525 N-N= 2.277236408963D+02 E-N=-3.921638207970D+02 KE=-3.022488904922D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C6H10O2|JL5810|12-Mar-2013|0||# opt fr eq am1||Cis-butadiene OMe AM1 optimisation frequency||0,1|C,-1.5168521 147,2.3258464743,0.6125453521|H,-2.5928257493,2.4398665673,0.401202273 9|C,-1.026496617,0.9715137671,0.5521764429|H,-1.8085272111,0.196954037 2,0.489987533|C,-0.7564298359,3.3955733045,0.9094057882|H,0.321332497, 3.3700193993,1.1454539045|C,0.2764277422,0.6353210971,0.5590595623|H,1 .1209130206,1.3442535265,0.6060557232|O,0.7903607109,-0.6372397791,0.5 049940028|O,-1.1770430919,4.7013051218,0.9772226628|C,-0.1478466978,-1 .7048876609,0.4443880769|H,-0.768859525,-1.6291923113,-0.4812968609|H, 0.4931905372,-2.6216119658,0.4168903475|H,-0.8009156354,-1.7060145928, 1.3508476667|C,-2.5500140418,4.9473090044,0.6975773305|H,-2.6490917933 ,6.0567130311,0.8047084682|H,-2.8028226219,4.626400579,-0.3422948996|H ,-3.2013786929,4.4192538703,1.4358849648||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-0.0922845|RMSD=2.646e-009|RMSF=7.421e-006|Dipole=-0.6802021 ,-0.2418115,-0.1001399|PG=C01 [X(C6H10O2)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:14:35 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_OMe_AM1_opt_freq.chk -------------------------------------------- Cis-butadiene OMe AM1 optimisation frequency -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5168521147,2.3258464743,0.6125453521 H,0,-2.5928257493,2.4398665673,0.4012022739 C,0,-1.026496617,0.9715137671,0.5521764429 H,0,-1.8085272111,0.1969540372,0.489987533 C,0,-0.7564298359,3.3955733045,0.9094057882 H,0,0.321332497,3.3700193993,1.1454539045 C,0,0.2764277422,0.6353210971,0.5590595623 H,0,1.1209130206,1.3442535265,0.6060557232 O,0,0.7903607109,-0.6372397791,0.5049940028 O,0,-1.1770430919,4.7013051218,0.9772226628 C,0,-0.1478466978,-1.7048876609,0.4443880769 H,0,-0.768859525,-1.6291923113,-0.4812968609 H,0,0.4931905372,-2.6216119658,0.4168903475 H,0,-0.8009156354,-1.7060145928,1.3508476667 C,0,-2.5500140418,4.9473090044,0.6975773305 H,0,-2.6490917933,6.0567130311,0.8047084682 H,0,-2.8028226219,4.626400579,-0.3422948996 H,0,-3.2013786929,4.4192538703,1.4358849648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4416 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3456 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3456 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.3735 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3735 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.4226 calculate D2E/DX2 analytically ! ! R11 R(10,15) 1.4226 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1173 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.119 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1172 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.119 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.1172 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1172 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9044 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7714 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.3226 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.9052 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 124.3222 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.771 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 125.4968 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 126.4124 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 108.0906 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 125.4964 calculate D2E/DX2 analytically ! ! A11 A(3,7,9) 126.4124 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 108.0909 calculate D2E/DX2 analytically ! ! A13 A(7,9,11) 116.7597 calculate D2E/DX2 analytically ! ! A14 A(5,10,15) 116.7596 calculate D2E/DX2 analytically ! ! A15 A(9,11,12) 110.55 calculate D2E/DX2 analytically ! ! A16 A(9,11,13) 103.7732 calculate D2E/DX2 analytically ! ! A17 A(9,11,14) 110.5916 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 110.7061 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 110.3276 calculate D2E/DX2 analytically ! ! A20 A(13,11,14) 110.7318 calculate D2E/DX2 analytically ! ! A21 A(10,15,16) 103.7736 calculate D2E/DX2 analytically ! ! A22 A(10,15,17) 110.59 calculate D2E/DX2 analytically ! ! A23 A(10,15,18) 110.5511 calculate D2E/DX2 analytically ! ! A24 A(16,15,17) 110.7233 calculate D2E/DX2 analytically ! ! A25 A(16,15,18) 110.7148 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 110.3276 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -10.9037 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 168.639 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 168.6398 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -11.8175 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.1959 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -0.5677 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -0.3223 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,10) 179.9142 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -0.3178 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,9) 179.9134 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) 179.1995 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,9) -0.5694 calculate D2E/DX2 analytically ! ! D13 D(1,5,10,15) -0.4337 calculate D2E/DX2 analytically ! ! D14 D(6,5,10,15) 179.7688 calculate D2E/DX2 analytically ! ! D15 D(3,7,9,11) -0.4319 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,11) 179.7661 calculate D2E/DX2 analytically ! ! D17 D(7,9,11,12) 61.7146 calculate D2E/DX2 analytically ! ! D18 D(7,9,11,13) -179.5558 calculate D2E/DX2 analytically ! ! D19 D(7,9,11,14) -60.776 calculate D2E/DX2 analytically ! ! D20 D(5,10,15,16) -179.5472 calculate D2E/DX2 analytically ! ! D21 D(5,10,15,17) -60.7778 calculate D2E/DX2 analytically ! ! D22 D(5,10,15,18) 61.7124 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516852 2.325846 0.612545 2 1 0 -2.592826 2.439867 0.401202 3 6 0 -1.026497 0.971514 0.552176 4 1 0 -1.808527 0.196954 0.489988 5 6 0 -0.756430 3.395573 0.909406 6 1 0 0.321332 3.370019 1.145454 7 6 0 0.276428 0.635321 0.559060 8 1 0 1.120913 1.344254 0.606056 9 8 0 0.790361 -0.637240 0.504994 10 8 0 -1.177043 4.701305 0.977223 11 6 0 -0.147847 -1.704888 0.444388 12 1 0 -0.768860 -1.629192 -0.481297 13 1 0 0.493191 -2.621612 0.416890 14 1 0 -0.800916 -1.706015 1.350848 15 6 0 -2.550014 4.947309 0.697577 16 1 0 -2.649092 6.056713 0.804708 17 1 0 -2.802823 4.626401 -0.342295 18 1 0 -3.201379 4.419254 1.435885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102445 0.000000 3 C 1.441634 2.152264 0.000000 4 H 2.152273 2.377743 1.102444 0.000000 5 C 1.345616 2.131665 2.465079 3.393226 0.000000 6 H 2.180186 3.148240 2.814507 3.877407 1.103605 7 C 2.465074 3.393217 1.345617 2.131660 2.967917 8 H 2.814493 3.877395 2.180185 3.148236 2.797204 9 O 3.756951 4.574419 2.427197 2.729528 4.338167 10 O 2.427193 2.729532 3.756950 4.574423 1.373481 11 C 4.260196 4.812357 2.819001 2.525261 5.157646 12 H 4.171129 4.545646 2.810359 2.314976 5.213682 13 H 5.343772 5.928095 3.903627 3.639720 6.165277 14 H 4.160957 4.615311 2.803198 2.318976 5.120845 15 C 2.818993 2.525260 4.260187 4.812356 2.381113 16 H 3.903621 3.639720 5.343766 5.928100 3.267231 17 H 2.803211 2.319012 4.160963 4.615335 2.696185 18 H 2.810315 2.314925 4.171087 4.545610 2.702384 6 7 8 9 10 6 H 0.000000 7 C 2.797222 0.000000 8 H 2.243659 1.103607 0.000000 9 O 4.085132 1.373485 2.011416 0.000000 10 O 2.011406 4.338164 4.085115 5.709093 0.000000 11 C 5.144541 2.381121 3.306531 1.422596 6.510182 12 H 5.369074 2.702404 3.687134 2.094733 6.509154 13 H 6.038211 3.267233 4.019690 2.008434 7.531850 14 H 5.202667 2.696192 3.681342 2.095211 6.429216 15 C 3.306519 5.157635 5.144520 6.510175 1.422592 16 H 4.019683 6.165265 6.038185 7.531844 2.008437 17 H 3.681336 5.120834 5.202649 6.429213 2.095208 18 H 3.687104 5.213646 5.369027 6.509122 2.094722 11 12 13 14 15 11 C 0.000000 12 H 1.117264 0.000000 13 H 1.118959 1.839676 0.000000 14 H 1.117215 1.834035 1.839920 0.000000 15 C 7.077163 6.914667 8.162625 6.910342 0.000000 16 H 8.162628 8.016372 9.237839 7.998373 1.118960 17 H 6.910353 6.579420 7.998359 6.853747 1.117242 18 H 6.914639 6.795325 8.016357 6.579390 1.117236 16 17 18 16 H 0.000000 17 H 1.839849 0.000000 18 H 1.839749 1.834034 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 -0.720745 0.496575 0.010264 2 1 0 -1.183592 1.491982 0.111869 3 6 0 0.720743 0.496578 -0.010283 4 1 0 1.183599 1.491978 -0.111898 5 6 0 -1.481025 -0.608836 -0.093300 6 1 0 -1.101942 -1.638659 -0.210363 7 6 0 1.481019 -0.608832 0.093309 8 1 0 1.101924 -1.638659 0.210328 9 8 0 2.853500 -0.658831 0.077241 10 8 0 -2.853502 -0.658827 -0.077244 11 6 0 3.537847 0.579354 -0.072244 12 1 0 3.306422 1.261017 0.782190 13 1 0 4.618460 0.289017 -0.065264 14 1 0 3.264980 1.064683 -1.040834 15 6 0 -3.537841 0.579359 0.072232 16 1 0 -4.618455 0.289019 0.065407 17 1 0 -3.264978 1.064659 1.040870 18 1 0 -3.306390 1.261032 -0.782150 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9980717 0.7001324 0.6564428 Standard basis: VSTO-6G (5D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 42 basis functions, 252 primitive gaussians, 42 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7236408963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 42 RedAO= F NBF= 42 NBsUse= 42 1.00D-04 NBFU= 42 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cis_butadiene\Cis_butadiene_OMe_AM1_opt_freq.chk 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=886978. SCF Done: E(RAM1) = -0.922845000703E-01 A.U. after 2 cycles Convg = 0.3988D-09 -V/T = 0.9969 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 42 NOA= 23 NOB= 23 NVA= 19 NVB= 19 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=805123. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 57 RMS=2.98D-01 Max=4.94D+00 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.12D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 57 RMS=6.80D-03 Max=5.60D-02 LinEq1: Iter= 3 NonCon= 57 RMS=7.87D-04 Max=5.27D-03 LinEq1: Iter= 4 NonCon= 57 RMS=9.33D-05 Max=5.78D-04 LinEq1: Iter= 5 NonCon= 57 RMS=8.28D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 57 RMS=1.09D-06 Max=5.22D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.28D-07 Max=7.02D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.91D-08 Max=1.25D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 68.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.46112 -1.44702 -1.27646 -1.08394 -1.04468 Alpha occ. eigenvalues -- -1.00974 -0.85150 -0.73315 -0.68361 -0.63818 Alpha occ. eigenvalues -- -0.62281 -0.60141 -0.59749 -0.56767 -0.50956 Alpha occ. eigenvalues -- -0.49120 -0.47586 -0.46804 -0.46243 -0.45236 Alpha occ. eigenvalues -- -0.44113 -0.39493 -0.30730 Alpha virt. eigenvalues -- 0.01969 0.08101 0.10040 0.10110 0.13903 Alpha virt. eigenvalues -- 0.14375 0.14501 0.14613 0.15209 0.15211 Alpha virt. eigenvalues -- 0.15742 0.15851 0.16355 0.16652 0.19480 Alpha virt. eigenvalues -- 0.19626 0.20749 0.23703 0.24308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219287 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870559 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.219285 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870559 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.019760 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840702 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.019762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840702 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.215314 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.215313 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.081822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.928163 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896617 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.927775 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.081823 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.896617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.927789 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.928149 Mulliken atomic charges: 1 1 C -0.219287 2 H 0.129441 3 C -0.219285 4 H 0.129441 5 C -0.019760 6 H 0.159298 7 C -0.019762 8 H 0.159298 9 O -0.215314 10 O -0.215313 11 C -0.081822 12 H 0.071837 13 H 0.103383 14 H 0.072225 15 C -0.081823 16 H 0.103383 17 H 0.072211 18 H 0.071851 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089846 3 C -0.089845 5 C 0.139538 7 C 0.139536 9 O -0.215314 10 O -0.215313 11 C 0.165623 15 C 0.165622 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.243364 2 H 0.107535 3 C -0.243361 4 H 0.107535 5 C 0.541545 6 H 0.107682 7 C 0.541539 8 H 0.107682 9 O -0.855682 10 O -0.855686 11 C 0.292003 12 H -0.001448 13 H 0.052555 14 H -0.000827 15 C 0.292002 16 H 0.052556 17 H -0.000837 18 H -0.001438 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.135829 2 H 0.000000 3 C -0.135825 4 H 0.000000 5 C 0.649227 6 H 0.000000 7 C 0.649221 8 H 0.000000 9 O -0.855682 10 O -0.855686 11 C 0.342283 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.342283 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8525 Z= 0.0000 Tot= 1.8525 N-N= 2.277236408963D+02 E-N=-3.921638207995D+02 KE=-3.022488904850D+01 Exact polarizability: 119.002 0.000 61.458 1.948 0.000 25.539 Approx polarizability: 68.660 0.000 50.816 1.451 0.000 15.949 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0752 -1.1056 -0.5647 0.0078 0.1054 0.2431 Low frequencies --- 22.7166 69.3954 130.6069 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 22.7163 69.3954 130.6069 Red. masses -- 2.7327 3.2063 4.0510 Frc consts -- 0.0008 0.0091 0.0407 IR Inten -- 0.0671 2.9689 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 0.23 0.00 0.20 0.00 2 1 0.00 -0.01 0.20 -0.01 -0.02 0.34 -0.06 0.17 -0.03 3 6 0.00 0.01 -0.02 0.00 0.01 0.23 0.00 0.20 0.00 4 1 0.00 -0.01 -0.20 -0.01 0.02 0.34 0.06 0.17 0.03 5 6 0.01 0.02 -0.17 0.01 0.00 0.06 0.10 0.12 0.02 6 1 0.02 0.05 -0.38 0.02 0.02 -0.01 0.23 0.17 0.02 7 6 -0.01 0.02 0.17 0.01 0.00 0.06 -0.10 0.12 -0.02 8 1 -0.02 0.05 0.38 0.02 -0.02 -0.01 -0.23 0.17 -0.02 9 8 -0.01 0.00 0.13 0.01 0.00 -0.04 -0.11 -0.08 -0.03 10 8 0.01 0.00 -0.13 0.01 0.00 -0.04 0.11 -0.08 0.03 11 6 0.00 -0.03 -0.16 -0.01 -0.01 -0.20 0.08 -0.19 0.02 12 1 0.05 0.14 -0.28 0.16 0.01 -0.16 0.21 -0.20 0.06 13 1 0.00 -0.05 -0.15 -0.01 -0.01 -0.41 0.04 -0.37 -0.01 14 1 -0.04 -0.23 -0.24 -0.20 -0.02 -0.15 0.15 -0.09 0.05 15 6 0.00 -0.03 0.16 -0.01 0.01 -0.20 -0.08 -0.19 -0.02 16 1 0.00 -0.05 0.15 -0.01 0.01 -0.41 -0.04 -0.37 0.01 17 1 0.04 -0.23 0.24 -0.20 0.02 -0.15 -0.15 -0.09 -0.05 18 1 -0.05 0.14 0.28 0.16 -0.01 -0.16 -0.21 -0.20 -0.06 4 5 6 A A A Frequencies -- 164.6412 195.6712 200.3286 Red. masses -- 1.8985 1.0999 1.2342 Frc consts -- 0.0303 0.0248 0.0292 IR Inten -- 0.1309 0.0007 3.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.11 0.00 -0.01 0.00 0.00 0.00 -0.05 2 1 -0.02 0.04 -0.43 0.00 -0.01 0.04 0.00 0.01 -0.17 3 6 0.00 0.01 0.11 0.00 -0.01 0.00 0.00 0.00 -0.05 4 1 0.02 0.04 0.43 0.00 -0.01 -0.04 0.00 -0.01 -0.17 5 6 0.00 -0.01 0.09 0.00 0.00 -0.06 0.00 -0.01 0.07 6 1 0.00 -0.05 0.39 -0.01 0.01 -0.13 0.00 -0.03 0.22 7 6 0.00 -0.01 -0.09 0.00 0.00 0.06 0.00 0.01 0.07 8 1 0.00 -0.05 -0.39 0.01 0.01 0.13 0.00 0.03 0.22 9 8 0.00 0.01 0.11 0.00 0.00 -0.02 0.00 0.00 -0.04 10 8 0.00 0.01 -0.11 0.00 0.00 0.02 0.00 0.00 -0.04 11 6 0.00 -0.01 -0.06 -0.01 0.01 0.01 0.00 0.00 0.02 12 1 0.17 0.02 -0.04 0.26 -0.17 0.23 0.25 -0.18 0.23 13 1 -0.01 -0.03 -0.26 -0.02 -0.02 -0.39 -0.01 -0.04 -0.34 14 1 -0.17 -0.03 -0.03 -0.29 0.23 0.20 -0.24 0.23 0.20 15 6 0.00 -0.01 0.06 0.01 0.01 -0.01 0.00 0.00 0.02 16 1 0.01 -0.03 0.26 0.02 -0.02 0.39 -0.01 0.04 -0.34 17 1 0.17 -0.03 0.03 0.29 0.23 -0.20 -0.24 -0.23 0.20 18 1 -0.17 0.02 0.04 -0.26 -0.17 -0.23 0.25 0.18 0.23 7 8 9 A A A Frequencies -- 223.7806 257.1655 288.0058 Red. masses -- 2.1894 3.7972 3.3272 Frc consts -- 0.0646 0.1480 0.1626 IR Inten -- 18.8804 0.0403 6.5201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.01 -0.05 0.02 0.11 0.12 -0.02 2 1 0.00 0.03 -0.17 0.02 -0.03 0.05 0.19 0.16 -0.02 3 6 0.00 -0.01 0.04 0.01 -0.05 -0.02 0.11 -0.12 -0.02 4 1 0.00 -0.03 -0.17 -0.02 -0.03 -0.05 0.19 -0.16 -0.02 5 6 0.01 0.00 0.13 -0.13 0.04 0.01 0.04 0.17 0.00 6 1 0.02 -0.02 0.36 -0.18 0.01 0.01 0.07 0.17 -0.01 7 6 0.01 0.00 0.13 0.13 0.04 -0.01 0.04 -0.17 0.00 8 1 0.02 0.02 0.36 0.18 0.01 -0.01 0.07 -0.17 -0.01 9 8 0.00 -0.02 -0.16 0.14 0.05 0.01 0.06 -0.06 0.02 10 8 0.00 0.02 -0.16 -0.14 0.05 -0.01 0.06 0.06 0.02 11 6 -0.01 0.01 0.01 0.27 -0.04 0.00 -0.18 0.08 0.00 12 1 -0.29 0.05 -0.09 0.39 -0.02 0.01 -0.28 0.02 0.02 13 1 0.00 0.06 0.35 0.24 -0.18 -0.04 -0.12 0.31 -0.06 14 1 0.25 -0.06 -0.09 0.31 0.01 0.02 -0.32 0.03 0.01 15 6 -0.01 -0.01 0.01 -0.27 -0.04 0.00 -0.18 -0.08 0.00 16 1 0.00 -0.06 0.35 -0.24 -0.18 0.04 -0.12 -0.31 -0.06 17 1 0.25 0.06 -0.09 -0.31 0.01 -0.02 -0.32 -0.03 0.01 18 1 -0.29 -0.05 -0.09 -0.39 -0.02 -0.01 -0.28 -0.02 0.02 10 11 12 A A A Frequencies -- 359.4947 531.6273 626.2375 Red. masses -- 3.7632 3.6858 3.8146 Frc consts -- 0.2865 0.6138 0.8814 IR Inten -- 0.0087 0.8760 5.4928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.12 0.21 0.01 -0.04 0.09 0.00 2 1 0.02 -0.02 0.54 0.07 0.29 -0.04 0.08 0.15 0.00 3 6 0.00 0.00 -0.25 -0.12 -0.21 0.01 0.04 0.09 0.00 4 1 -0.02 -0.02 -0.54 0.07 -0.29 -0.04 -0.08 0.15 0.00 5 6 0.02 0.00 0.19 -0.04 0.16 0.00 -0.14 0.12 0.01 6 1 0.04 0.01 0.16 0.21 0.25 0.03 0.03 0.18 0.03 7 6 -0.02 0.00 -0.19 -0.04 -0.16 0.00 0.14 0.12 -0.01 8 1 -0.04 0.01 -0.16 0.21 -0.25 0.03 -0.03 0.18 -0.03 9 8 -0.02 0.01 0.13 -0.02 0.12 -0.01 0.17 -0.17 0.01 10 8 0.02 0.01 -0.13 -0.02 -0.12 -0.01 -0.17 -0.17 -0.01 11 6 -0.02 0.00 0.02 0.12 0.03 0.00 -0.07 -0.03 0.00 12 1 0.10 -0.01 0.06 0.26 0.08 -0.01 -0.29 -0.11 0.01 13 1 -0.03 -0.02 -0.15 0.07 -0.19 0.02 0.02 0.36 -0.04 14 1 -0.16 0.01 0.06 0.25 0.08 -0.01 -0.29 -0.11 0.02 15 6 0.02 0.00 -0.02 0.12 -0.03 0.00 0.07 -0.03 0.00 16 1 0.03 -0.02 0.15 0.07 0.19 0.02 -0.02 0.36 0.04 17 1 0.16 0.01 -0.06 0.25 -0.08 -0.01 0.29 -0.11 -0.02 18 1 -0.10 -0.01 -0.06 0.26 -0.08 -0.01 0.29 -0.11 -0.01 13 14 15 A A A Frequencies -- 785.7139 832.7326 891.9405 Red. masses -- 3.8115 1.7286 1.7629 Frc consts -- 1.3863 0.7063 0.8263 IR Inten -- 31.1900 24.3325 0.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.09 -0.03 -0.04 0.03 -0.12 0.00 -0.01 0.12 2 1 0.37 -0.05 0.21 -0.03 -0.04 0.61 0.01 0.02 -0.17 3 6 0.24 0.09 -0.03 -0.04 -0.03 -0.12 0.00 -0.01 -0.12 4 1 0.37 0.05 0.21 -0.03 0.04 0.61 -0.01 0.02 0.17 5 6 -0.08 0.08 0.05 0.01 -0.02 0.12 0.00 0.02 -0.14 6 1 -0.14 0.06 -0.06 0.02 0.04 -0.30 0.01 -0.07 0.66 7 6 -0.08 -0.08 0.05 0.01 0.02 0.12 0.00 0.02 0.14 8 1 -0.14 -0.06 -0.06 0.02 -0.04 -0.30 -0.01 -0.07 -0.66 9 8 -0.15 0.10 -0.02 0.02 -0.01 -0.02 0.00 0.00 -0.02 10 8 -0.15 -0.10 -0.02 0.02 0.01 -0.02 0.00 0.00 0.02 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.09 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 13 1 -0.08 -0.29 0.04 0.01 0.04 0.01 0.00 -0.01 0.00 14 1 0.18 0.09 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 15 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.29 0.04 0.01 -0.04 0.01 0.00 -0.01 0.00 17 1 0.18 -0.09 -0.02 -0.02 0.03 -0.01 0.01 -0.02 0.01 18 1 0.18 -0.09 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.01 16 17 18 A A A Frequencies -- 925.3097 945.8711 1142.8645 Red. masses -- 1.1382 1.2912 2.4700 Frc consts -- 0.5742 0.6806 1.9008 IR Inten -- 94.9939 1.0653 6.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 -0.11 0.08 -0.10 -0.02 2 1 0.01 -0.04 0.41 0.00 -0.06 0.60 0.50 0.10 0.02 3 6 0.00 0.00 -0.02 0.00 0.01 0.11 -0.08 -0.10 0.02 4 1 0.01 0.04 0.41 0.00 -0.06 -0.60 -0.50 0.10 -0.02 5 6 0.00 0.01 -0.07 0.00 0.00 -0.02 -0.11 0.12 0.02 6 1 0.01 -0.06 0.57 0.00 -0.04 0.34 -0.14 0.10 0.00 7 6 0.00 -0.01 -0.07 0.00 0.00 0.02 0.11 0.12 -0.02 8 1 0.01 0.06 0.57 0.00 -0.04 -0.34 0.14 0.10 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.05 -0.01 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.05 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.01 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 13 1 0.00 0.01 0.01 0.00 0.00 -0.01 -0.15 -0.35 0.04 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.01 16 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.15 -0.35 -0.04 17 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 1172.2331 1172.3099 1180.3331 Red. masses -- 1.2545 1.2544 2.1137 Frc consts -- 1.0157 1.0157 1.7350 IR Inten -- 0.0434 8.2836 2.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.05 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.05 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.10 -0.06 -0.01 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.41 0.07 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.10 0.06 -0.01 8 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.41 -0.07 0.00 9 8 0.00 0.00 -0.04 0.00 0.00 0.04 0.01 0.07 -0.01 10 8 0.00 0.00 0.04 0.00 0.00 0.04 0.01 -0.07 -0.01 11 6 0.00 0.01 0.10 0.00 -0.01 -0.09 -0.14 -0.09 0.01 12 1 0.24 0.39 -0.19 -0.23 -0.37 0.18 0.08 -0.01 0.01 13 1 -0.01 -0.02 -0.16 0.01 0.02 0.15 -0.20 -0.46 0.06 14 1 -0.25 -0.42 -0.09 0.23 0.40 0.08 0.09 0.00 -0.01 15 6 0.00 0.01 -0.09 0.00 0.01 -0.10 -0.14 0.09 0.01 16 1 0.01 -0.02 0.15 0.01 -0.03 0.16 -0.20 0.46 0.06 17 1 0.23 -0.40 0.08 0.24 -0.42 0.09 0.09 0.00 -0.01 18 1 -0.23 0.37 0.18 -0.24 0.39 0.19 0.08 0.01 0.01 22 23 24 A A A Frequencies -- 1221.7345 1243.2462 1247.1050 Red. masses -- 1.6462 1.4297 1.5083 Frc consts -- 1.4477 1.3020 1.3822 IR Inten -- 5.1087 5.7867 33.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.01 -0.02 0.03 0.00 0.00 -0.03 -0.01 2 1 0.32 0.06 0.01 -0.09 0.00 0.00 0.22 0.07 0.01 3 6 -0.07 -0.06 0.01 -0.02 -0.03 0.00 0.00 -0.03 0.01 4 1 -0.32 0.06 -0.01 -0.09 0.00 0.00 -0.22 0.07 -0.01 5 6 0.04 0.03 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 6 1 0.12 0.05 0.01 -0.40 -0.16 -0.01 0.51 0.19 0.02 7 6 -0.04 0.03 0.00 0.03 0.00 0.00 0.01 0.00 0.00 8 1 -0.12 0.05 -0.01 -0.40 0.16 -0.01 -0.51 0.19 -0.02 9 8 -0.06 0.00 0.00 0.03 -0.06 0.01 0.00 -0.08 0.01 10 8 0.06 0.00 0.00 0.03 0.06 0.01 0.00 -0.08 -0.01 11 6 0.12 0.00 0.00 -0.04 0.09 -0.01 0.01 0.11 -0.01 12 1 -0.23 -0.08 -0.02 0.25 0.13 0.01 0.18 0.12 0.00 13 1 0.18 0.43 -0.05 -0.12 -0.33 0.04 -0.05 -0.17 0.02 14 1 -0.24 -0.08 0.04 0.25 0.13 -0.05 0.18 0.12 -0.03 15 6 -0.12 0.00 0.00 -0.04 -0.09 -0.01 -0.01 0.11 0.01 16 1 -0.18 0.43 0.05 -0.12 0.33 0.04 0.05 -0.17 -0.02 17 1 0.24 -0.08 -0.04 0.25 -0.13 -0.05 -0.18 0.12 0.03 18 1 0.23 -0.08 0.02 0.25 -0.13 0.01 -0.18 0.12 0.00 25 26 27 A A A Frequencies -- 1318.3487 1363.8345 1363.8839 Red. masses -- 1.2227 1.0630 1.0628 Frc consts -- 1.2520 1.1649 1.1648 IR Inten -- 8.9473 0.0085 1.4342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.58 0.31 0.02 0.01 0.01 0.01 0.00 0.00 0.01 3 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.58 -0.31 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 5 6 0.03 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.14 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.14 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.01 0.05 12 1 0.00 -0.06 0.05 0.33 0.01 0.06 -0.31 -0.01 -0.06 13 1 0.00 0.06 -0.01 0.01 0.05 0.54 -0.01 -0.05 -0.51 14 1 0.00 -0.07 -0.03 -0.34 0.02 0.08 0.32 -0.01 -0.08 15 6 -0.01 0.01 0.00 0.00 -0.01 0.05 0.00 -0.01 0.05 16 1 0.00 -0.06 -0.01 -0.01 0.05 -0.51 -0.01 0.06 -0.54 17 1 0.00 0.07 -0.03 0.32 0.02 -0.08 0.34 0.01 -0.08 18 1 0.00 0.06 0.05 -0.31 0.01 -0.05 -0.33 0.01 -0.06 28 29 30 A A A Frequencies -- 1367.8421 1371.3691 1383.6256 Red. masses -- 1.3693 1.2968 1.0796 Frc consts -- 1.5094 1.4369 1.2177 IR Inten -- 1.2434 45.1030 1.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.01 0.02 0.06 0.00 0.00 0.02 0.00 2 1 0.48 0.30 0.01 -0.09 0.00 0.00 0.21 0.11 0.01 3 6 0.06 0.06 -0.01 0.02 -0.06 0.00 0.00 0.02 0.00 4 1 -0.48 0.30 -0.01 -0.09 0.00 0.01 -0.21 0.11 -0.01 5 6 0.05 -0.07 -0.01 0.06 -0.01 0.00 0.03 -0.01 0.00 6 1 -0.17 -0.15 -0.02 -0.24 -0.12 -0.01 -0.13 -0.07 -0.01 7 6 -0.05 -0.07 0.01 0.06 0.01 0.00 -0.03 -0.01 0.00 8 1 0.17 -0.15 0.02 -0.24 0.12 -0.01 0.13 -0.07 0.01 9 8 0.04 0.00 0.00 -0.03 0.03 0.00 0.01 0.00 0.00 10 8 -0.04 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.00 11 6 0.01 -0.02 0.00 0.05 -0.03 0.00 -0.04 0.02 0.00 12 1 -0.07 0.15 -0.15 -0.34 0.14 -0.22 0.27 -0.22 0.26 13 1 -0.01 -0.11 -0.01 -0.02 -0.21 0.01 0.03 0.21 -0.02 14 1 -0.04 0.18 0.11 -0.32 0.19 0.20 0.25 -0.27 -0.22 15 6 -0.01 -0.02 0.00 0.05 0.03 0.00 0.04 0.02 0.00 16 1 0.01 -0.11 0.01 -0.02 0.21 0.02 -0.03 0.21 0.02 17 1 0.04 0.18 -0.11 -0.32 -0.19 0.20 -0.25 -0.27 0.22 18 1 0.07 0.15 0.15 -0.34 -0.14 -0.22 -0.27 -0.22 -0.26 31 32 33 A A A Frequencies -- 1402.3259 1423.8185 1438.0664 Red. masses -- 1.3721 2.6486 2.0911 Frc consts -- 1.5897 3.1636 2.5479 IR Inten -- 124.2345 217.5423 5.3425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 2 1 0.24 0.07 0.00 -0.06 -0.02 0.00 0.06 0.03 0.00 3 6 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 4 1 0.24 -0.07 0.00 -0.06 0.02 0.00 -0.06 0.03 0.00 5 6 -0.07 0.00 0.00 -0.05 0.05 0.01 0.01 -0.05 -0.01 6 1 0.20 0.10 0.01 -0.54 -0.18 -0.01 0.61 0.21 0.02 7 6 -0.07 0.00 0.00 -0.05 -0.05 0.01 -0.01 -0.05 0.01 8 1 0.20 -0.10 0.01 -0.54 0.18 -0.01 -0.61 0.21 -0.02 9 8 0.05 -0.04 0.00 0.11 0.12 -0.02 0.07 0.12 -0.01 10 8 0.05 0.04 0.00 0.11 -0.12 -0.02 -0.07 0.12 0.01 11 6 -0.01 -0.02 0.00 -0.07 -0.16 0.02 -0.05 -0.12 0.01 12 1 0.01 0.33 -0.27 0.11 0.02 -0.04 0.01 -0.08 0.02 13 1 -0.02 -0.06 0.00 0.06 0.26 -0.03 0.05 0.16 -0.02 14 1 0.02 0.38 0.19 0.12 0.03 0.03 0.01 -0.08 -0.01 15 6 -0.01 0.02 0.00 -0.07 0.16 0.02 0.05 -0.12 -0.01 16 1 -0.02 0.06 0.01 0.06 -0.26 -0.03 -0.05 0.16 0.02 17 1 0.02 -0.38 0.19 0.12 -0.03 0.03 -0.01 -0.08 0.01 18 1 0.01 -0.33 -0.27 0.11 -0.02 -0.04 -0.01 -0.08 -0.02 34 35 36 A A A Frequencies -- 1449.3448 1489.5617 1543.0642 Red. masses -- 1.3341 1.5556 4.5439 Frc consts -- 1.6511 2.0337 6.3745 IR Inten -- 0.0274 52.0885 3.2442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.03 -0.06 0.00 0.26 0.01 0.00 2 1 0.04 0.06 0.00 0.14 0.02 0.00 -0.02 -0.10 0.00 3 6 0.07 0.01 0.00 -0.03 0.06 0.00 -0.26 0.01 0.00 4 1 -0.04 0.06 0.00 0.14 -0.02 0.00 0.02 -0.10 0.00 5 6 -0.04 -0.03 0.00 -0.07 0.04 0.00 0.21 0.02 0.00 6 1 0.06 0.01 0.00 -0.05 0.02 0.00 0.01 -0.02 0.00 7 6 0.04 -0.03 0.00 -0.07 -0.04 0.00 -0.21 0.02 0.00 8 1 -0.06 0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.02 0.00 9 8 -0.02 0.02 0.00 0.09 0.03 0.00 0.19 0.01 0.00 10 8 0.02 0.02 0.00 0.09 -0.03 0.00 -0.19 0.01 0.00 11 6 0.05 0.06 -0.01 0.02 0.04 0.00 0.00 0.03 0.00 12 1 -0.25 -0.28 0.18 -0.24 -0.22 0.13 -0.16 -0.14 0.09 13 1 -0.06 -0.34 0.04 -0.09 -0.45 0.05 -0.10 -0.47 0.05 14 1 -0.26 -0.32 -0.10 -0.24 -0.24 -0.07 -0.16 -0.15 -0.05 15 6 -0.05 0.06 0.01 0.02 -0.04 0.00 0.00 0.03 0.00 16 1 0.06 -0.34 -0.04 -0.09 0.45 0.05 0.10 -0.47 -0.05 17 1 0.26 -0.32 0.10 -0.24 0.24 -0.07 0.16 -0.15 0.05 18 1 0.25 -0.28 -0.18 -0.24 0.22 0.13 0.16 -0.14 -0.09 37 38 39 A A A Frequencies -- 1855.6280 1879.1736 3066.1313 Red. masses -- 8.5352 9.9284 1.0897 Frc consts -- 17.3160 20.6568 6.0360 IR Inten -- 369.9771 15.1582 0.1304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.30 -0.02 0.37 0.27 0.02 0.00 0.00 0.00 2 1 0.28 -0.04 -0.01 -0.02 0.14 0.03 0.00 0.00 0.00 3 6 -0.23 0.30 -0.02 -0.37 0.27 -0.02 0.00 0.00 0.00 4 1 0.28 0.04 -0.01 0.02 0.14 -0.03 0.00 0.00 0.00 5 6 0.33 0.29 0.03 -0.32 -0.29 -0.03 0.00 0.00 0.00 6 1 -0.22 0.13 0.02 0.23 -0.12 -0.01 0.00 0.00 0.00 7 6 0.33 -0.29 0.03 0.32 -0.29 0.03 0.00 0.00 0.00 8 1 -0.22 -0.13 0.02 -0.23 -0.12 0.01 0.00 0.00 0.00 9 8 -0.08 0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 10 8 -0.08 -0.02 0.00 0.08 0.02 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.09 12 1 0.02 0.02 -0.02 0.02 0.01 -0.02 0.15 -0.46 -0.52 13 1 0.02 0.11 -0.01 0.02 0.10 -0.01 0.01 0.00 0.04 14 1 0.02 0.02 0.02 0.02 0.01 0.01 -0.17 0.33 -0.59 15 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 16 1 0.02 -0.11 -0.01 -0.02 0.10 0.01 0.00 0.00 0.00 17 1 0.02 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.03 0.05 18 1 0.02 -0.02 -0.02 -0.02 0.01 0.02 -0.01 -0.04 0.04 40 41 42 A A A Frequencies -- 3066.1411 3080.0272 3080.0478 Red. masses -- 1.0897 1.0895 1.0895 Frc consts -- 6.0360 6.0896 6.0897 IR Inten -- 0.1783 13.0810 0.2900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.05 0.03 0.00 -0.05 0.04 0.00 12 1 0.01 -0.04 -0.04 0.04 -0.18 -0.24 0.05 -0.21 -0.28 13 1 0.00 0.00 0.00 0.48 -0.10 0.00 0.55 -0.12 0.00 14 1 -0.01 0.03 -0.05 0.05 -0.13 0.28 0.06 -0.15 0.32 15 6 0.00 -0.01 0.09 -0.05 -0.04 0.00 0.05 0.03 0.00 16 1 0.00 0.00 0.04 0.55 0.12 0.00 -0.48 -0.10 0.00 17 1 -0.17 -0.33 -0.59 0.06 0.15 0.32 -0.05 -0.13 -0.28 18 1 0.15 0.45 -0.52 0.05 0.21 -0.28 -0.04 -0.18 0.24 43 44 45 A A A Frequencies -- 3149.2437 3149.2970 3161.1920 Red. masses -- 1.0240 1.0239 1.0738 Frc consts -- 5.9835 5.9830 6.3226 IR Inten -- 8.6209 0.1798 0.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 2 1 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.28 0.61 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.01 4 1 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.28 -0.61 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.08 -0.19 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.02 0.00 0.00 0.01 0.00 0.08 0.19 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 12 1 -0.08 0.23 0.29 0.08 -0.23 -0.28 0.00 0.01 0.02 13 1 0.45 -0.11 0.00 -0.45 0.11 0.00 0.02 -0.01 0.00 14 1 -0.09 0.16 -0.33 0.09 -0.16 0.32 -0.01 0.01 -0.02 15 6 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 16 1 0.45 0.11 0.00 0.46 0.11 0.00 0.02 0.01 0.00 17 1 -0.09 -0.16 -0.32 -0.09 -0.16 -0.33 -0.01 -0.01 -0.02 18 1 -0.08 -0.23 0.28 -0.08 -0.23 0.29 0.00 -0.01 0.02 46 47 48 A A A Frequencies -- 3170.2249 3192.9136 3196.2170 Red. masses -- 1.0787 1.0782 1.0773 Frc consts -- 6.3878 6.4761 6.4844 IR Inten -- 10.7444 6.0935 93.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 2 1 -0.28 0.60 0.06 0.08 -0.18 -0.02 -0.10 0.22 0.02 3 6 -0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 4 1 0.28 0.60 -0.06 0.08 0.19 -0.02 0.10 0.22 -0.02 5 6 0.00 0.02 0.00 -0.01 0.05 0.01 0.02 -0.05 -0.01 6 1 0.09 -0.22 -0.03 0.25 -0.62 -0.07 -0.25 0.61 0.07 7 6 0.00 0.02 0.00 -0.01 -0.05 0.01 -0.02 -0.05 0.01 8 1 -0.09 -0.22 0.03 0.25 0.62 -0.07 0.25 0.61 -0.07 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 114.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.569772577.714022749.27402 X 1.00000 0.00000 -0.00282 Y 0.00000 1.00000 0.00000 Z 0.00282 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43184 0.03360 0.03150 Rotational constants (GHZ): 8.99807 0.70013 0.65644 Zero-point vibrational energy 405488.5 (Joules/Mol) 96.91408 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.68 99.84 187.91 236.88 281.53 (Kelvin) 288.23 321.97 370.00 414.38 517.23 764.89 901.01 1130.47 1198.11 1283.30 1331.31 1360.90 1644.33 1686.58 1686.69 1698.23 1757.80 1788.75 1794.30 1896.81 1962.25 1962.32 1968.02 1973.09 1990.73 2017.63 2048.55 2069.05 2085.28 2143.14 2220.12 2669.83 2703.71 4411.47 4411.49 4431.47 4431.50 4531.05 4531.13 4548.24 4561.24 4593.88 4598.64 Zero-point correction= 0.154442 (Hartree/Particle) Thermal correction to Energy= 0.164034 Thermal correction to Enthalpy= 0.164979 Thermal correction to Gibbs Free Energy= 0.118580 Sum of electronic and zero-point Energies= 0.062158 Sum of electronic and thermal Energies= 0.071750 Sum of electronic and thermal Enthalpies= 0.072694 Sum of electronic and thermal Free Energies= 0.026296 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.933 31.813 97.654 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 28.743 Vibrational 101.156 25.851 28.800 Vibration 1 0.593 1.985 6.381 Vibration 2 0.598 1.969 4.170 Vibration 3 0.612 1.923 2.937 Vibration 4 0.623 1.886 2.496 Vibration 5 0.636 1.846 2.173 Vibration 6 0.638 1.839 2.130 Vibration 7 0.649 1.805 1.928 Vibration 8 0.667 1.751 1.681 Vibration 9 0.685 1.696 1.486 Vibration 10 0.734 1.556 1.124 Vibration 11 0.887 1.180 0.584 Q Log10(Q) Ln(Q) Total Bot 0.286439D-54 -54.542968 -125.589826 Total V=0 0.312942D+17 16.495463 37.982208 Vib (Bot) 0.140160D-67 -67.853375 -156.238171 Vib (Bot) 1 0.911773D+01 0.959887 2.210221 Vib (Bot) 2 0.297224D+01 0.473084 1.089316 Vib (Bot) 3 0.156067D+01 0.193311 0.445116 Vib (Bot) 4 0.122614D+01 0.088540 0.203871 Vib (Bot) 5 0.102070D+01 0.008899 0.020491 Vib (Bot) 6 0.995216D+00 -0.002083 -0.004795 Vib (Bot) 7 0.882507D+00 -0.054282 -0.124988 Vib (Bot) 8 0.756327D+00 -0.121290 -0.279281 Vib (Bot) 9 0.664711D+00 -0.177367 -0.408403 Vib (Bot) 10 0.510028D+00 -0.292406 -0.673290 Vib (Bot) 11 0.300373D+00 -0.522339 -1.202730 Vib (V=0) 0.153129D+04 3.185056 7.333863 Vib (V=0) 1 0.963143D+01 0.983691 2.265031 Vib (V=0) 2 0.351400D+01 0.545802 1.256756 Vib (V=0) 3 0.213881D+01 0.330172 0.760249 Vib (V=0) 4 0.182417D+01 0.261065 0.601124 Vib (V=0) 5 0.163659D+01 0.213940 0.492614 Vib (V=0) 6 0.161376D+01 0.207838 0.478565 Vib (V=0) 7 0.151431D+01 0.180214 0.414958 Vib (V=0) 8 0.140666D+01 0.148189 0.341218 Vib (V=0) 9 0.133177D+01 0.124429 0.286509 Vib (V=0) 10 0.121423D+01 0.084302 0.194112 Vib (V=0) 11 0.108329D+01 0.034744 0.080000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478852D+08 7.680201 17.684317 Rotational 0.426781D+06 5.630206 12.964027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013749 0.000006102 -0.000007722 2 1 0.000000144 -0.000000180 -0.000000123 3 6 -0.000004662 -0.000013794 0.000002925 4 1 -0.000001509 0.000000574 -0.000000301 5 6 0.000004025 -0.000002230 0.000013409 6 1 0.000003444 0.000001779 0.000000982 7 6 0.000007104 0.000001691 -0.000005234 8 1 0.000003002 -0.000001376 -0.000002885 9 8 0.000000179 -0.000005601 0.000016673 10 8 0.000001980 0.000010761 -0.000014063 11 6 0.000001371 0.000005568 -0.000032426 12 1 -0.000001373 0.000002374 0.000008789 13 1 0.000000939 -0.000000115 0.000005141 14 1 0.000000652 -0.000002286 0.000008687 15 6 0.000002642 -0.000000419 -0.000009736 16 1 -0.000000535 -0.000001250 0.000008491 17 1 0.000002121 -0.000000059 0.000004020 18 1 -0.000005773 -0.000001538 0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032426 RMS 0.000007421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014063 RMS 0.000004341 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00035 0.00308 0.00318 0.01122 0.01140 Eigenvalues --- 0.01892 0.01963 0.02309 0.02470 0.03912 Eigenvalues --- 0.04109 0.07768 0.07771 0.07798 0.07799 Eigenvalues --- 0.11847 0.12254 0.12391 0.12592 0.14667 Eigenvalues --- 0.14708 0.15903 0.18083 0.18083 0.18147 Eigenvalues --- 0.18165 0.20272 0.22800 0.23105 0.33982 Eigenvalues --- 0.33982 0.34092 0.34344 0.34760 0.34877 Eigenvalues --- 0.35860 0.36009 0.36408 0.36609 0.39681 Eigenvalues --- 0.39798 0.51841 0.52425 0.55335 0.71424 Eigenvalues --- 0.73859 0.87814 0.88852 Angle between quadratic step and forces= 64.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077264 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08332 0.00000 0.00000 0.00000 0.00000 2.08332 R2 2.72429 0.00001 0.00000 0.00003 0.00003 2.72432 R3 2.54285 0.00001 0.00000 0.00001 0.00001 2.54286 R4 2.08332 0.00000 0.00000 0.00000 0.00000 2.08332 R5 2.54285 0.00001 0.00000 0.00001 0.00001 2.54286 R6 2.08551 0.00000 0.00000 0.00001 0.00001 2.08552 R7 2.59550 0.00001 0.00000 0.00001 0.00001 2.59552 R8 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 R9 2.59551 0.00000 0.00000 0.00001 0.00001 2.59552 R10 2.68832 0.00000 0.00000 -0.00001 -0.00001 2.68831 R11 2.68831 0.00000 0.00000 0.00000 0.00000 2.68831 R12 2.11132 -0.00001 0.00000 -0.00003 -0.00003 2.11129 R13 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 R14 2.11123 0.00001 0.00000 0.00003 0.00003 2.11127 R15 2.11453 0.00000 0.00000 0.00000 0.00000 2.11453 R16 2.11128 0.00000 0.00000 -0.00002 -0.00002 2.11127 R17 2.11127 0.00001 0.00000 0.00002 0.00002 2.11129 A1 2.00546 0.00000 0.00000 0.00000 0.00000 2.00546 A2 2.10786 0.00000 0.00000 0.00001 0.00001 2.10787 A3 2.16984 0.00000 0.00000 -0.00001 -0.00001 2.16983 A4 2.00547 0.00000 0.00000 -0.00002 -0.00002 2.00546 A5 2.16983 0.00000 0.00000 0.00000 0.00000 2.16983 A6 2.10785 0.00000 0.00000 0.00002 0.00002 2.10787 A7 2.19033 0.00000 0.00000 0.00003 0.00003 2.19036 A8 2.20631 0.00000 0.00000 -0.00001 -0.00001 2.20630 A9 1.88654 0.00000 0.00000 -0.00001 -0.00001 1.88652 A10 2.19032 0.00000 0.00000 0.00003 0.00003 2.19036 A11 2.20631 0.00000 0.00000 -0.00001 -0.00001 2.20630 A12 1.88654 0.00000 0.00000 -0.00002 -0.00002 1.88652 A13 2.03784 -0.00001 0.00000 -0.00001 -0.00001 2.03783 A14 2.03784 0.00000 0.00000 -0.00001 -0.00001 2.03783 A15 1.92946 0.00000 0.00000 0.00010 0.00010 1.92957 A16 1.81118 0.00000 0.00000 0.00000 0.00000 1.81118 A17 1.93019 -0.00001 0.00000 -0.00010 -0.00010 1.93009 A18 1.93219 0.00001 0.00000 0.00008 0.00008 1.93227 A19 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 A20 1.93263 0.00000 0.00000 -0.00008 -0.00008 1.93256 A21 1.81119 0.00000 0.00000 -0.00001 -0.00001 1.81118 A22 1.93016 0.00000 0.00000 -0.00007 -0.00007 1.93009 A23 1.92948 0.00000 0.00000 0.00008 0.00008 1.92957 A24 1.93249 0.00001 0.00000 0.00007 0.00007 1.93256 A25 1.93234 0.00000 0.00000 -0.00007 -0.00007 1.93227 A26 1.92558 0.00000 0.00000 0.00000 0.00000 1.92558 D1 -0.19031 0.00000 0.00000 0.00013 0.00013 -0.19017 D2 2.94331 0.00000 0.00000 0.00010 0.00010 2.94341 D3 2.94332 0.00000 0.00000 0.00009 0.00009 2.94341 D4 -0.20625 0.00000 0.00000 0.00006 0.00006 -0.20619 D5 3.12756 0.00000 0.00000 0.00014 0.00014 3.12770 D6 -0.00991 0.00000 0.00000 -0.00011 -0.00011 -0.01002 D7 -0.00562 0.00000 0.00000 0.00019 0.00019 -0.00544 D8 3.14009 0.00000 0.00000 -0.00006 -0.00006 3.14003 D9 -0.00555 0.00000 0.00000 0.00011 0.00011 -0.00544 D10 3.14008 0.00000 0.00000 -0.00005 -0.00005 3.14003 D11 3.12762 0.00000 0.00000 0.00008 0.00008 3.12770 D12 -0.00994 0.00000 0.00000 -0.00008 -0.00008 -0.01002 D13 -0.00757 0.00000 0.00000 0.00134 0.00134 -0.00623 D14 3.13756 0.00000 0.00000 0.00113 0.00113 3.13868 D15 -0.00754 0.00000 0.00000 0.00131 0.00131 -0.00623 D16 3.13751 0.00000 0.00000 0.00117 0.00117 3.13868 D17 1.07712 -0.00001 0.00000 -0.00157 -0.00157 1.07555 D18 -3.13384 0.00000 0.00000 -0.00143 -0.00143 -3.13527 D19 -1.06074 -0.00001 0.00000 -0.00157 -0.00157 -1.06231 D20 -3.13369 -0.00001 0.00000 -0.00158 -0.00158 -3.13527 D21 -1.06077 0.00000 0.00000 -0.00154 -0.00154 -1.06231 D22 1.07709 0.00000 0.00000 -0.00153 -0.00153 1.07555 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:14:38 2013.