Entering Link 1 = C:\G09W\l1.exe PID= 1004. 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 08-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Anti1\anti1_opt_fr eq_631g.chk ----------------------------------------- # opt freq b3lyp/6-31+g geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ------------------- anti1_opt_freq_631G ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.92965 -0.34664 0.08867 C 2.82133 0.61747 0.00198 H 2.15688 -1.23436 0.65464 H 3.78012 0.54711 0.47941 H 2.63012 1.5176 -0.55295 C 0.55819 -0.30894 -0.53928 H 0.45175 0.57468 -1.15745 H 0.42599 -1.17745 -1.17923 C -0.55819 -0.30867 0.5394 H -0.45176 0.57528 1.1571 H -0.42601 -1.17682 1.17983 C -1.92962 -0.34668 -0.08856 C -2.82137 0.61742 -0.00217 H -2.15662 -1.23434 -0.65471 H -3.78012 0.54689 -0.47964 H -2.6303 1.5176 0.55272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.077 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6998 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.7579 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5348 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8613 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8081 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3305 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.3081 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.6104 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3761 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6831 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0029 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7718 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0017 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7737 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3742 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6825 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3082 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6124 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.7558 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5377 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6984 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8615 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8077 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3306 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.1932 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9603 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.1432 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -1.0103 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 6.0334 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 124.4371 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -115.1447 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -174.9774 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -56.5737 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 63.8445 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 61.1528 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -55.9991 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -176.9121 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.7843 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.9363 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 61.1508 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -177.9367 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 64.9114 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -56.0016 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -115.1572 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 63.8019 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 6.018 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -175.0229 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 124.4221 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -56.6187 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.1393 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0258 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2205 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9446 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929648 -0.346639 0.088665 2 6 0 2.821330 0.617473 0.001983 3 1 0 2.156880 -1.234357 0.654638 4 1 0 3.780116 0.547106 0.479411 5 1 0 2.630120 1.517595 -0.552948 6 6 0 0.558188 -0.308935 -0.539275 7 1 0 0.451750 0.574681 -1.157452 8 1 0 0.425994 -1.177448 -1.179231 9 6 0 -0.558194 -0.308666 0.539400 10 1 0 -0.451757 0.575277 1.157100 11 1 0 -0.426006 -1.176823 1.179829 12 6 0 -1.929618 -0.346677 -0.088562 13 6 0 -2.821365 0.617415 -0.002165 14 1 0 -2.156617 -1.234338 -0.654707 15 1 0 -3.780117 0.546887 -0.479635 16 1 0 -2.630303 1.517597 0.552718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316101 0.000000 3 H 1.077034 2.072855 0.000000 4 H 2.091816 1.073387 2.416446 0.000000 5 H 2.092295 1.074583 3.042279 1.824857 0.000000 6 C 1.508851 2.504597 2.199466 3.485878 2.762119 7 H 2.141453 2.638376 3.076322 3.709191 2.449451 8 H 2.135130 3.217863 2.522356 4.120111 3.537465 9 C 2.528628 3.545100 2.870855 4.422316 3.833249 10 H 2.768135 3.471192 3.214379 4.285884 3.648314 11 H 2.725610 3.892558 2.636368 4.599345 4.427450 12 C 3.863333 4.848638 4.247327 5.807108 4.947967 13 C 4.848688 5.642697 5.351950 6.619397 5.552691 14 H 4.247137 5.351673 4.507842 6.301156 5.522349 15 H 5.807131 6.619369 6.301376 7.620820 6.483733 16 H 4.948118 5.552822 5.522749 6.483880 5.375365 6 7 8 9 10 6 C 0.000000 7 H 1.083628 0.000000 8 H 1.086892 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.163217 2.484648 3.049743 1.083622 0.000000 11 H 2.162680 3.049771 2.508200 1.086885 1.752437 12 C 2.528586 2.768093 2.725554 1.508836 2.141436 13 C 3.545136 3.471282 3.892603 2.504568 2.638316 14 H 2.870516 3.213858 2.635952 2.199481 3.076345 15 H 4.422316 4.285896 4.599363 3.485856 3.709136 16 H 3.833424 3.648674 4.427625 2.762073 2.449348 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 C 3.217786 1.316112 0.000000 14 H 2.522666 1.077029 2.072846 0.000000 15 H 4.120080 2.091827 1.073386 2.416436 0.000000 16 H 3.537244 2.092299 1.074582 3.042269 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929648 -0.346639 0.088665 2 6 0 2.821330 0.617473 0.001983 3 1 0 2.156880 -1.234357 0.654638 4 1 0 3.780116 0.547106 0.479411 5 1 0 2.630120 1.517595 -0.552948 6 6 0 0.558188 -0.308935 -0.539275 7 1 0 0.451750 0.574681 -1.157452 8 1 0 0.425994 -1.177448 -1.179231 9 6 0 -0.558194 -0.308666 0.539400 10 1 0 -0.451757 0.575277 1.157100 11 1 0 -0.426006 -1.176823 1.179829 12 6 0 -1.929618 -0.346677 -0.088562 13 6 0 -2.821365 0.617415 -0.002165 14 1 0 -2.156617 -1.234338 -0.654707 15 1 0 -3.780117 0.546887 -0.479635 16 1 0 -2.630303 1.517597 0.552718 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153246 1.4220079 1.3774921 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966466796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.568155425 A.U. after 11 cycles Convg = 0.2709D-08 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19031 -10.19030 -10.18644 -10.18633 -10.17570 Alpha occ. eigenvalues -- -10.17570 -0.82352 -0.78635 -0.72579 -0.64254 Alpha occ. eigenvalues -- -0.56637 -0.56203 -0.49052 -0.47044 -0.44269 Alpha occ. eigenvalues -- -0.44031 -0.40139 -0.37840 -0.36839 -0.34919 Alpha occ. eigenvalues -- -0.33512 -0.27449 -0.25851 Alpha virt. eigenvalues -- 0.00232 0.00484 0.01140 0.02165 0.02839 Alpha virt. eigenvalues -- 0.03368 0.04485 0.04921 0.07037 0.07269 Alpha virt. eigenvalues -- 0.07918 0.08356 0.08400 0.09989 0.10233 Alpha virt. eigenvalues -- 0.11110 0.11986 0.12603 0.15308 0.15349 Alpha virt. eigenvalues -- 0.17336 0.17418 0.18562 0.19392 0.20233 Alpha virt. eigenvalues -- 0.20332 0.22663 0.23228 0.25023 0.25058 Alpha virt. eigenvalues -- 0.26031 0.27278 0.27438 0.28583 0.29601 Alpha virt. eigenvalues -- 0.33900 0.36260 0.37888 0.38315 0.41440 Alpha virt. eigenvalues -- 0.43941 0.62131 0.63365 0.65778 0.67436 Alpha virt. eigenvalues -- 0.67442 0.69320 0.69858 0.73351 0.74522 Alpha virt. eigenvalues -- 0.75453 0.78374 0.80974 0.83244 0.88125 Alpha virt. eigenvalues -- 0.89852 0.94565 0.97181 0.97942 1.00685 Alpha virt. eigenvalues -- 1.03859 1.06697 1.08638 1.09097 1.11065 Alpha virt. eigenvalues -- 1.11525 1.15556 1.18719 1.24204 1.26623 Alpha virt. eigenvalues -- 1.31701 1.35720 1.39066 1.44735 1.66354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.592399 0.384060 0.298416 -0.066366 -0.134142 -0.059820 2 C 0.384060 5.134515 0.020537 0.398131 0.448660 0.015101 3 H 0.298416 0.020537 0.549793 -0.006160 0.004826 -0.060516 4 H -0.066366 0.398131 -0.006160 0.525294 -0.033694 0.016978 5 H -0.134142 0.448660 0.004826 -0.033694 0.527611 0.013895 6 C -0.059820 0.015101 -0.060516 0.016978 0.013895 6.258652 7 H -0.124546 0.026201 0.004107 0.000228 0.003520 0.402024 8 H -0.002589 -0.014870 -0.002994 -0.000193 0.000181 0.421252 9 C 0.006924 -0.021919 0.024308 0.000802 0.002180 -0.218260 10 H 0.038023 -0.004999 -0.000369 -0.000058 0.000066 -0.041841 11 H -0.031675 0.008868 0.002380 0.000017 0.000001 -0.090456 12 C -0.160073 0.039894 0.004955 0.001057 0.004106 0.006892 13 C 0.039902 -0.004089 -0.001222 -0.000110 -0.000384 -0.021885 14 H 0.004957 -0.001222 -0.000002 0.000000 0.000000 0.024314 15 H 0.001057 -0.000110 0.000000 0.000000 0.000000 0.000800 16 H 0.004107 -0.000384 0.000000 0.000000 0.000000 0.002182 7 8 9 10 11 12 1 C -0.124546 -0.002589 0.006924 0.038023 -0.031675 -0.160073 2 C 0.026201 -0.014870 -0.021919 -0.004999 0.008868 0.039894 3 H 0.004107 -0.002994 0.024308 -0.000369 0.002380 0.004955 4 H 0.000228 -0.000193 0.000802 -0.000058 0.000017 0.001057 5 H 0.003520 0.000181 0.002180 0.000066 0.000001 0.004106 6 C 0.402024 0.421252 -0.218260 -0.041841 -0.090456 0.006892 7 H 0.535763 -0.034608 -0.041841 -0.005747 0.004850 0.038032 8 H -0.034608 0.542415 -0.090462 0.004851 -0.004239 -0.031687 9 C -0.041841 -0.090462 6.258506 0.402011 0.421268 -0.059770 10 H -0.005747 0.004851 0.402011 0.535769 -0.034608 -0.124549 11 H 0.004850 -0.004239 0.421268 -0.034608 0.542403 -0.002606 12 C 0.038032 -0.031687 -0.059770 -0.124549 -0.002606 5.592497 13 C -0.005011 0.008871 0.015110 0.026209 -0.014885 0.383954 14 H -0.000369 0.002383 -0.060524 0.004107 -0.002990 0.298392 15 H -0.000058 0.000017 0.016977 0.000228 -0.000193 -0.066364 16 H 0.000066 0.000001 0.013894 0.003521 0.000181 -0.134161 13 14 15 16 1 C 0.039902 0.004957 0.001057 0.004107 2 C -0.004089 -0.001222 -0.000110 -0.000384 3 H -0.001222 -0.000002 0.000000 0.000000 4 H -0.000110 0.000000 0.000000 0.000000 5 H -0.000384 0.000000 0.000000 0.000000 6 C -0.021885 0.024314 0.000800 0.002182 7 H -0.005011 -0.000369 -0.000058 0.000066 8 H 0.008871 0.002383 0.000017 0.000001 9 C 0.015110 -0.060524 0.016977 0.013894 10 H 0.026209 0.004107 0.000228 0.003521 11 H -0.014885 -0.002990 -0.000193 0.000181 12 C 0.383954 0.298392 -0.066364 -0.134161 13 C 5.134581 0.020556 0.398132 0.448677 14 H 0.020556 0.549802 -0.006160 0.004826 15 H 0.398132 -0.006160 0.525296 -0.033694 16 H 0.448677 0.004826 -0.033694 0.527613 Mulliken atomic charges: 1 1 C 0.209366 2 C -0.428374 3 H 0.161941 4 H 0.164074 5 H 0.163174 6 C -0.669311 7 H 0.197389 8 H 0.201672 9 C -0.669203 10 H 0.197386 11 H 0.201684 12 C 0.209430 13 C -0.428404 14 H 0.161931 15 H 0.164073 16 H 0.163172 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.371307 2 C -0.101126 6 C -0.270250 9 C -0.270133 12 C 0.371361 13 C -0.101160 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 896.3708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3045 Z= -0.0001 Tot= 0.3045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3322 YY= -37.5717 ZZ= -41.0229 XY= -0.0002 XZ= 1.6968 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6900 YY= 2.0706 ZZ= -1.3806 XY= -0.0002 XZ= 1.6968 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.8328 ZZZ= 0.0000 XYY= 0.0007 XXY= 3.6302 XXZ= -0.0007 XZZ= -0.0004 YZZ= -1.0617 YYZ= -0.0002 XYZ= -4.9283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.4657 YYYY= -132.7547 ZZZZ= -106.6455 XXXY= -0.0008 XXXZ= 41.4921 YYYX= -0.0026 YYYZ= 0.0007 ZZZX= 0.4645 ZZZY= -0.0014 XXYY= -193.3850 XXZZ= -206.1418 YYZZ= -38.2972 XXYZ= 0.0006 YYXZ= -2.3140 ZZXY= 0.0012 N-N= 2.132966466796D+02 E-N=-9.692053063334D+02 KE= 2.334396372440D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022228559 -0.013319759 -0.005192351 2 6 0.015584363 0.014731338 -0.000657119 3 1 0.001992601 -0.008719368 0.005601865 4 1 0.008776275 -0.000018130 0.004113187 5 1 -0.001368299 0.008378411 -0.005083370 6 6 0.004477922 -0.001242362 0.012786951 7 1 -0.000607519 0.006932398 -0.005684595 8 1 -0.001526394 -0.006745128 -0.005855794 9 6 -0.004471763 -0.001248219 -0.012784449 10 1 0.000605278 0.006937152 0.005685337 11 1 0.001529074 -0.006747782 0.005859862 12 6 0.022224999 -0.013280794 0.005166746 13 6 -0.015585647 0.014712764 0.000667889 14 1 -0.001995038 -0.008732737 -0.005587300 15 1 -0.008774220 -0.000017192 -0.004119545 16 1 0.001366928 0.008379409 0.005082685 ------------------------------------------------------------------- Cartesian Forces: Max 0.022228559 RMS 0.008682111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032601324 RMS 0.006780227 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04202 Eigenvalues --- 0.04203 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27451 0.31466 0.31468 Eigenvalues --- 0.35174 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62910 0.62913 RFO step: Lambda=-6.25375268D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03520160 RMS(Int)= 0.00014809 Iteration 2 RMS(Cart)= 0.00025854 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.03260 0.00000 0.05131 0.05131 2.53838 R2 2.03530 0.01055 0.00000 0.02853 0.02853 2.06383 R3 2.85132 0.00197 0.00000 0.00613 0.00613 2.85745 R4 2.02841 0.00967 0.00000 0.02583 0.02583 2.05424 R5 2.03067 0.00989 0.00000 0.02652 0.02652 2.05719 R6 2.04776 0.00896 0.00000 0.02475 0.02475 2.07251 R7 2.05393 0.00902 0.00000 0.02521 0.02521 2.07913 R8 2.93355 0.00366 0.00000 0.01303 0.01303 2.94658 R9 2.04775 0.00896 0.00000 0.02476 0.02476 2.07251 R10 2.05392 0.00903 0.00000 0.02522 0.02522 2.07914 R11 2.85129 0.00198 0.00000 0.00616 0.00616 2.85744 R12 2.48709 0.03259 0.00000 0.05129 0.05129 2.53839 R13 2.03529 0.01055 0.00000 0.02854 0.02854 2.06383 R14 2.02841 0.00967 0.00000 0.02583 0.02583 2.05424 R15 2.03067 0.00989 0.00000 0.02652 0.02652 2.05719 A1 2.08915 -0.00074 0.00000 -0.00293 -0.00293 2.08623 A2 2.17744 0.00191 0.00000 0.00845 0.00845 2.18588 A3 2.01646 -0.00117 0.00000 -0.00549 -0.00549 2.01097 A4 2.12688 0.00062 0.00000 0.00375 0.00375 2.13063 A5 2.12595 0.00009 0.00000 0.00052 0.00052 2.12647 A6 2.03035 -0.00071 0.00000 -0.00427 -0.00427 2.02608 A7 1.92524 -0.00130 0.00000 -0.00424 -0.00432 1.92092 A8 1.91306 -0.00067 0.00000 -0.00110 -0.00110 1.91196 A9 1.94388 0.00350 0.00000 0.01821 0.01817 1.96205 A10 1.87943 0.00003 0.00000 -0.00909 -0.00911 1.87032 A11 1.90246 -0.00040 0.00000 0.00164 0.00161 1.90407 A12 1.89843 -0.00128 0.00000 -0.00637 -0.00638 1.89204 A13 1.90244 -0.00040 0.00000 0.00167 0.00163 1.90407 A14 1.89846 -0.00129 0.00000 -0.00640 -0.00642 1.89204 A15 1.94385 0.00351 0.00000 0.01823 0.01820 1.96204 A16 1.87941 0.00003 0.00000 -0.00909 -0.00911 1.87030 A17 1.92524 -0.00130 0.00000 -0.00425 -0.00433 1.92092 A18 1.91310 -0.00067 0.00000 -0.00111 -0.00111 1.91199 A19 2.17740 0.00192 0.00000 0.00848 0.00848 2.18588 A20 2.01651 -0.00118 0.00000 -0.00553 -0.00554 2.01098 A21 2.08913 -0.00074 0.00000 -0.00291 -0.00291 2.08622 A22 2.12688 0.00062 0.00000 0.00375 0.00375 2.13063 A23 2.12595 0.00009 0.00000 0.00052 0.00052 2.12647 A24 2.03035 -0.00071 0.00000 -0.00427 -0.00427 2.02608 D1 0.00337 -0.00007 0.00000 -0.00205 -0.00205 0.00133 D2 -3.14090 -0.00010 0.00000 -0.00292 -0.00292 3.13936 D3 3.12664 -0.00002 0.00000 -0.00028 -0.00028 3.12636 D4 -0.01763 -0.00006 0.00000 -0.00115 -0.00115 -0.01878 D5 0.10530 0.00054 0.00000 -0.00390 -0.00391 0.10140 D6 2.17184 -0.00062 0.00000 -0.01828 -0.01829 2.15355 D7 -2.00965 -0.00042 0.00000 -0.01527 -0.01526 -2.02491 D8 -3.05393 0.00058 0.00000 -0.00218 -0.00219 -3.05612 D9 -0.98740 -0.00058 0.00000 -0.01656 -0.01657 -1.00396 D10 1.11430 -0.00038 0.00000 -0.01355 -0.01354 1.10076 D11 1.06732 -0.00045 0.00000 -0.00262 -0.00261 1.06470 D12 -0.97737 0.00046 0.00000 0.01090 0.01092 -0.96645 D13 -3.08770 -0.00007 0.00000 0.00502 0.00507 -3.08263 D14 -1.06089 -0.00083 0.00000 -0.01024 -0.01027 -1.07116 D15 -3.10557 0.00008 0.00000 0.00329 0.00326 -3.10231 D16 1.06728 -0.00045 0.00000 -0.00260 -0.00259 1.06469 D17 -3.10558 0.00008 0.00000 0.00328 0.00326 -3.10232 D18 1.13292 0.00099 0.00000 0.01681 0.01679 1.14971 D19 -0.97741 0.00046 0.00000 0.01092 0.01094 -0.96647 D20 -2.00987 -0.00043 0.00000 -0.01545 -0.01543 -2.02530 D21 1.11355 -0.00037 0.00000 -0.01323 -0.01322 1.10033 D22 0.10503 0.00053 0.00000 -0.00403 -0.00404 0.10100 D23 -3.05473 0.00059 0.00000 -0.00181 -0.00182 -3.05655 D24 2.17158 -0.00063 0.00000 -0.01842 -0.01843 2.15315 D25 -0.98818 -0.00057 0.00000 -0.01621 -0.01621 -1.00440 D26 3.12657 -0.00002 0.00000 -0.00017 -0.00017 3.12641 D27 -0.01790 -0.00005 0.00000 -0.00089 -0.00089 -0.01879 D28 0.00385 -0.00008 0.00000 -0.00245 -0.00245 0.00140 D29 -3.14063 -0.00010 0.00000 -0.00317 -0.00317 3.13939 Item Value Threshold Converged? Maximum Force 0.032601 0.000450 NO RMS Force 0.006780 0.000300 NO Maximum Displacement 0.113875 0.001800 NO RMS Displacement 0.035280 0.001200 NO Predicted change in Energy=-3.178330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945062 -0.348928 0.092261 2 6 0 2.869562 0.620767 -0.004287 3 1 0 2.165556 -1.246993 0.673303 4 1 0 3.840208 0.543140 0.478942 5 1 0 2.690380 1.530253 -0.575094 6 6 0 0.568938 -0.307851 -0.533060 7 1 0 0.469128 0.583251 -1.164552 8 1 0 0.434333 -1.184170 -1.184562 9 6 0 -0.568892 -0.307562 0.533073 10 1 0 -0.469055 0.583853 1.164117 11 1 0 -0.434307 -1.183551 1.185023 12 6 0 -1.945011 -0.348892 -0.092240 13 6 0 -2.869627 0.620708 0.004176 14 1 0 -2.165395 -1.247047 -0.673185 15 1 0 -3.840280 0.542882 -0.479009 16 1 0 -2.690552 1.530289 0.574863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343253 0.000000 3 H 1.092131 2.107909 0.000000 4 H 2.129996 1.087056 2.459027 0.000000 5 H 2.128892 1.088619 3.089827 1.845938 0.000000 6 C 1.512095 2.536691 2.210541 3.528391 2.807296 7 H 2.151027 2.666403 3.099254 3.750582 2.485606 8 H 2.147139 3.252873 2.540224 4.165432 3.581800 9 C 2.552644 3.601877 2.894720 4.490745 3.902365 10 H 2.801235 3.537357 3.245624 4.363585 3.728613 11 H 2.748113 3.947857 2.650505 4.663850 4.497379 12 C 3.894446 4.912034 4.276611 5.881388 5.025055 13 C 4.912146 5.739195 5.411941 6.727058 5.663612 14 H 4.276492 5.411742 4.535435 6.371769 5.594781 15 H 5.881484 6.727064 6.371934 7.739997 6.605577 16 H 5.025264 5.663701 5.595067 6.605641 5.502438 6 7 8 9 10 6 C 0.000000 7 H 1.096725 0.000000 8 H 1.100230 1.767876 0.000000 9 C 1.559261 2.180129 2.173745 0.000000 10 H 2.180132 2.510554 3.075436 1.096725 0.000000 11 H 2.173744 3.075433 2.523781 1.100231 1.767869 12 C 2.552634 2.801215 2.748114 1.512093 2.151021 13 C 3.602023 3.537599 3.948016 2.536690 2.666377 14 H 2.894530 3.245326 2.650292 2.210546 3.099265 15 H 4.490865 4.363782 4.663992 3.528391 3.750560 16 H 3.902630 3.729078 4.497640 2.807291 2.485560 11 12 13 14 15 11 H 0.000000 12 C 2.147157 0.000000 13 C 3.252773 1.343256 0.000000 14 H 2.540401 1.092130 2.107906 0.000000 15 H 4.165360 2.129999 1.087056 2.459022 0.000000 16 H 3.581600 2.128891 1.088618 3.089823 1.845940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944936 -0.349375 0.094875 2 6 0 2.869557 0.620316 -0.000536 3 1 0 2.164666 -1.247389 0.676286 4 1 0 3.839565 0.542735 0.483982 5 1 0 2.691126 1.529751 -0.571657 6 6 0 0.569639 -0.308359 -0.532268 7 1 0 0.470659 0.582687 -1.163968 8 1 0 0.435899 -1.184735 -1.183870 9 6 0 -0.569599 -0.307983 0.532361 10 1 0 -0.470600 0.583487 1.163459 11 1 0 -0.435872 -1.183914 1.184565 12 6 0 -1.944890 -0.349374 -0.094766 13 6 0 -2.869637 0.620230 0.000343 14 1 0 -2.164503 -1.247580 -0.675924 15 1 0 -3.839650 0.542358 -0.484117 16 1 0 -2.691321 1.529861 0.571188 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3207812 1.3830293 1.3398313 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8288802359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.571073108 A.U. after 10 cycles Convg = 0.4191D-08 -V/T = 2.0065 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 -0.001197552 0.001111160 -0.000940251 2 6 -0.000725860 -0.001269681 0.000116332 3 1 0.000788438 0.000414880 0.000412997 4 1 -0.000448641 -0.000551649 -0.000104375 5 1 -0.000515067 -0.000328370 0.000051796 6 6 0.001254766 0.000674335 0.002802509 7 1 -0.000229295 0.000190519 -0.000505163 8 1 -0.000033233 -0.000239922 -0.000680284 9 6 -0.001252528 0.000673060 -0.002803549 10 1 0.000229746 0.000190579 0.000505327 11 1 0.000031095 -0.000240954 0.000679765 12 6 0.001195260 0.001114674 0.000937939 13 6 0.000726911 -0.001272572 -0.000113470 14 1 -0.000788643 0.000412555 -0.000410342 15 1 0.000449410 -0.000550888 0.000103114 16 1 0.000515192 -0.000327726 -0.000052343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803549 RMS 0.000873473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002720875 RMS 0.000714754 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-03 DEPred=-3.18D-03 R= 9.18D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8436D-01 Trust test= 9.18D-01 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01717 0.01717 Eigenvalues --- 0.03198 0.03199 0.03199 0.03200 0.04074 Eigenvalues --- 0.04077 0.05395 0.05416 0.09272 0.09273 Eigenvalues --- 0.12801 0.12807 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21944 0.21960 Eigenvalues --- 0.22000 0.22096 0.27565 0.31303 0.31467 Eigenvalues --- 0.34761 0.35175 0.35450 0.35560 0.36347 Eigenvalues --- 0.36355 0.36657 0.36694 0.36805 0.37148 Eigenvalues --- 0.62911 0.67496 RFO step: Lambda=-1.22321515D-04 EMin= 2.29979810D-03 Quartic linear search produced a step of -0.04727. Iteration 1 RMS(Cart)= 0.01802514 RMS(Int)= 0.00009376 Iteration 2 RMS(Cart)= 0.00015674 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53838 -0.00272 -0.00243 -0.00089 -0.00332 2.53506 R2 2.06383 0.00004 -0.00135 0.00186 0.00052 2.06434 R3 2.85745 -0.00209 -0.00029 -0.00595 -0.00624 2.85121 R4 2.05424 -0.00041 -0.00122 0.00054 -0.00068 2.05356 R5 2.05719 -0.00021 -0.00125 0.00109 -0.00017 2.05702 R6 2.07251 0.00047 -0.00117 0.00278 0.00161 2.07412 R7 2.07913 0.00060 -0.00119 0.00318 0.00199 2.08112 R8 2.94658 -0.00158 -0.00062 -0.00470 -0.00531 2.94126 R9 2.07251 0.00047 -0.00117 0.00278 0.00161 2.07412 R10 2.07914 0.00060 -0.00119 0.00318 0.00199 2.08113 R11 2.85744 -0.00209 -0.00029 -0.00595 -0.00624 2.85120 R12 2.53839 -0.00272 -0.00242 -0.00090 -0.00332 2.53506 R13 2.06383 0.00004 -0.00135 0.00187 0.00052 2.06434 R14 2.05424 -0.00041 -0.00122 0.00054 -0.00068 2.05356 R15 2.05719 -0.00021 -0.00125 0.00109 -0.00017 2.05702 A1 2.08623 -0.00077 0.00014 -0.00509 -0.00495 2.08128 A2 2.18588 -0.00043 -0.00040 -0.00132 -0.00172 2.18417 A3 2.01097 0.00120 0.00026 0.00646 0.00672 2.01768 A4 2.13063 -0.00039 -0.00018 -0.00209 -0.00227 2.12836 A5 2.12647 -0.00039 -0.00002 -0.00229 -0.00231 2.12416 A6 2.02608 0.00078 0.00020 0.00437 0.00458 2.03065 A7 1.92092 0.00019 0.00020 0.00265 0.00285 1.92377 A8 1.91196 -0.00006 0.00005 -0.00130 -0.00124 1.91072 A9 1.96205 -0.00003 -0.00086 0.00169 0.00083 1.96289 A10 1.87032 -0.00022 0.00043 -0.00405 -0.00362 1.86670 A11 1.90407 0.00006 -0.00008 0.00159 0.00151 1.90558 A12 1.89204 0.00005 0.00030 -0.00092 -0.00062 1.89143 A13 1.90407 0.00006 -0.00008 0.00159 0.00151 1.90558 A14 1.89204 0.00005 0.00030 -0.00091 -0.00061 1.89143 A15 1.96204 -0.00003 -0.00086 0.00171 0.00084 1.96289 A16 1.87030 -0.00022 0.00043 -0.00404 -0.00361 1.86669 A17 1.92092 0.00019 0.00020 0.00265 0.00286 1.92377 A18 1.91199 -0.00006 0.00005 -0.00132 -0.00127 1.91072 A19 2.18588 -0.00042 -0.00040 -0.00131 -0.00172 2.18417 A20 2.01098 0.00120 0.00026 0.00645 0.00671 2.01769 A21 2.08622 -0.00077 0.00014 -0.00508 -0.00494 2.08128 A22 2.13063 -0.00039 -0.00018 -0.00209 -0.00227 2.12836 A23 2.12647 -0.00039 -0.00002 -0.00229 -0.00231 2.12415 A24 2.02608 0.00078 0.00020 0.00437 0.00458 2.03066 D1 0.00133 0.00010 0.00010 0.00194 0.00204 0.00337 D2 3.13936 0.00003 0.00014 -0.00009 0.00006 3.13942 D3 3.12636 0.00019 0.00001 0.00648 0.00649 3.13285 D4 -0.01878 0.00012 0.00005 0.00446 0.00451 -0.01428 D5 0.10140 -0.00004 0.00018 -0.01790 -0.01772 0.08368 D6 2.15355 -0.00024 0.00086 -0.02204 -0.02118 2.13237 D7 -2.02491 -0.00023 0.00072 -0.02299 -0.02228 -2.04719 D8 -3.05612 0.00003 0.00010 -0.01362 -0.01351 -3.06963 D9 -1.00396 -0.00017 0.00078 -0.01776 -0.01698 -1.02094 D10 1.10076 -0.00016 0.00064 -0.01871 -0.01807 1.08269 D11 1.06470 -0.00002 0.00012 0.01057 0.01070 1.07540 D12 -0.96645 0.00019 -0.00052 0.01503 0.01451 -0.95194 D13 -3.08263 0.00024 -0.00024 0.01622 0.01598 -3.06665 D14 -1.07116 -0.00028 0.00049 0.00494 0.00542 -1.06573 D15 -3.10231 -0.00007 -0.00015 0.00939 0.00924 -3.09307 D16 1.06469 -0.00002 0.00012 0.01059 0.01071 1.07540 D17 -3.10232 -0.00007 -0.00015 0.00940 0.00924 -3.09308 D18 1.14971 0.00013 -0.00079 0.01385 0.01306 1.16277 D19 -0.96647 0.00019 -0.00052 0.01504 0.01453 -0.95194 D20 -2.02530 -0.00023 0.00073 -0.02291 -0.02219 -2.04749 D21 1.10033 -0.00016 0.00062 -0.01857 -0.01794 1.08240 D22 0.10100 -0.00004 0.00019 -0.01782 -0.01763 0.08337 D23 -3.05655 0.00003 0.00009 -0.01347 -0.01338 -3.06993 D24 2.15315 -0.00024 0.00087 -0.02196 -0.02110 2.13205 D25 -1.00440 -0.00017 0.00077 -0.01762 -0.01685 -1.02124 D26 3.12641 0.00019 0.00001 0.00647 0.00647 3.13287 D27 -0.01879 0.00012 0.00004 0.00451 0.00454 -0.01425 D28 0.00140 0.00010 0.00012 0.00185 0.00198 0.00338 D29 3.13939 0.00003 0.00015 -0.00011 0.00005 3.13944 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.044079 0.001800 NO RMS Displacement 0.018039 0.001200 NO Predicted change in Energy=-7.181158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940860 -0.346673 0.099295 2 6 0 2.877133 0.607893 -0.009406 3 1 0 2.154668 -1.238975 0.692109 4 1 0 3.846817 0.519814 0.473154 5 1 0 2.707456 1.512014 -0.591361 6 6 0 0.570331 -0.294560 -0.529506 7 1 0 0.476309 0.598217 -1.161003 8 1 0 0.434134 -1.168150 -1.186100 9 6 0 -0.570289 -0.294306 0.529512 10 1 0 -0.476240 0.598750 1.160611 11 1 0 -0.434119 -1.167602 1.186505 12 6 0 -1.940820 -0.346661 -0.099261 13 6 0 -2.877185 0.607831 0.009290 14 1 0 -2.154553 -1.239089 -0.691912 15 1 0 -3.846875 0.519565 -0.473225 16 1 0 -2.707578 1.512080 0.591067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341498 0.000000 3 H 1.092403 2.103568 0.000000 4 H 2.126792 1.086697 2.450438 0.000000 5 H 2.125886 1.088530 3.085581 1.848188 0.000000 6 C 1.508793 2.531059 2.212326 3.521916 2.799078 7 H 2.150832 2.662747 3.102609 3.746591 2.477404 8 H 2.144128 3.241477 2.548121 4.153162 3.564405 9 C 2.548274 3.604041 2.888638 4.491859 3.906759 10 H 2.804031 3.551638 3.243209 4.378088 3.746916 11 H 2.737970 3.942965 2.636540 4.656464 4.495625 12 C 3.886755 4.912425 4.265620 5.880067 5.030239 13 C 4.912508 5.754348 5.403377 6.740558 5.689160 14 H 4.265539 5.403241 4.526025 6.361412 5.587290 15 H 5.880138 6.740565 6.361524 7.751680 6.630095 16 H 5.030385 5.689210 5.587481 6.630127 5.542628 6 7 8 9 10 6 C 0.000000 7 H 1.097579 0.000000 8 H 1.101283 1.767048 0.000000 9 C 1.556449 2.179405 2.171588 0.000000 10 H 2.179405 2.509431 3.075348 1.097579 0.000000 11 H 2.171593 3.075353 2.526484 1.101285 1.767044 12 C 2.548275 2.804034 2.737969 1.508791 2.150830 13 C 3.604161 3.551845 3.943083 2.531057 2.662735 14 H 2.888512 3.243019 2.636391 2.212325 3.102616 15 H 4.491957 4.378258 4.656567 3.521915 3.746581 16 H 3.906957 3.747270 4.495810 2.799075 2.477381 11 12 13 14 15 11 H 0.000000 12 C 2.144129 0.000000 13 C 3.241384 1.341498 0.000000 14 H 2.548226 1.092404 2.103568 0.000000 15 H 4.153088 2.126791 1.086697 2.450437 0.000000 16 H 3.564247 2.125885 1.088530 3.085580 1.848189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940672 -0.347705 0.102857 2 6 0 2.877141 0.606855 -0.004186 3 1 0 2.153401 -1.239978 0.696103 4 1 0 3.845945 0.518801 0.480144 5 1 0 2.708522 1.510949 -0.586492 6 6 0 0.571290 -0.295624 -0.528439 7 1 0 0.478417 0.597122 -1.160150 8 1 0 0.436289 -1.169245 -1.185238 9 6 0 -0.571256 -0.295319 0.528501 10 1 0 -0.478357 0.597767 1.159726 11 1 0 -0.436282 -1.168584 1.185783 12 6 0 -1.940640 -0.347705 -0.102763 13 6 0 -2.877202 0.606791 0.004037 14 1 0 -2.153294 -1.240163 -0.695759 15 1 0 -3.846012 0.518501 -0.480238 16 1 0 -2.708654 1.511068 0.586078 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5779910 1.3795962 1.3396627 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0330662211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.571162652 A.U. after 10 cycles Convg = 0.2986D-08 -V/T = 2.0064 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 -0.000418456 0.000171274 -0.000413339 2 6 0.000376523 -0.000021379 -0.000097107 3 1 0.000059009 0.000252479 0.000132427 4 1 -0.000197526 -0.000099554 -0.000057902 5 1 -0.000107734 -0.000151541 0.000133140 6 6 0.000321251 -0.000118571 0.001214597 7 1 0.000038321 -0.000069306 -0.000056867 8 1 -0.000042170 0.000036889 -0.000327787 9 6 -0.000320361 -0.000119118 -0.001214241 10 1 -0.000038489 -0.000069425 0.000057184 11 1 0.000042177 0.000036694 0.000327104 12 6 0.000417654 0.000171928 0.000412822 13 6 -0.000376004 -0.000021206 0.000096360 14 1 -0.000059284 0.000251795 -0.000131245 15 1 0.000197480 -0.000099392 0.000057883 16 1 0.000107608 -0.000151568 -0.000133029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214597 RMS 0.000317999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400475 RMS 0.000157562 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.95D-05 DEPred=-7.18D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 7.68D-02 DXNew= 6.4641D-01 2.3046D-01 Trust test= 1.25D+00 RLast= 7.68D-02 DXMaxT set to 3.84D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00478 0.00649 0.01710 0.01713 Eigenvalues --- 0.03150 0.03199 0.03199 0.03212 0.04062 Eigenvalues --- 0.04141 0.05149 0.05412 0.09262 0.09287 Eigenvalues --- 0.12812 0.12821 0.15392 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21828 0.21952 Eigenvalues --- 0.22000 0.22806 0.27504 0.31214 0.31467 Eigenvalues --- 0.34814 0.35175 0.35560 0.35613 0.36355 Eigenvalues --- 0.36394 0.36657 0.36706 0.36805 0.36884 Eigenvalues --- 0.62911 0.68584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.14445551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38342 -0.38342 Iteration 1 RMS(Cart)= 0.01880413 RMS(Int)= 0.00016246 Iteration 2 RMS(Cart)= 0.00024197 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53506 -0.00014 -0.00127 0.00074 -0.00053 2.53453 R2 2.06434 -0.00012 0.00020 -0.00034 -0.00014 2.06420 R3 2.85121 -0.00040 -0.00239 -0.00059 -0.00298 2.84822 R4 2.05356 -0.00020 -0.00026 -0.00041 -0.00067 2.05289 R5 2.05702 -0.00018 -0.00006 -0.00043 -0.00050 2.05653 R6 2.07412 -0.00003 0.00062 -0.00020 0.00042 2.07454 R7 2.08112 0.00017 0.00076 0.00053 0.00129 2.08241 R8 2.94126 -0.00032 -0.00204 -0.00058 -0.00262 2.93864 R9 2.07412 -0.00003 0.00062 -0.00020 0.00042 2.07454 R10 2.08113 0.00017 0.00076 0.00052 0.00129 2.08241 R11 2.85120 -0.00040 -0.00239 -0.00059 -0.00298 2.84822 R12 2.53506 -0.00014 -0.00127 0.00074 -0.00053 2.53453 R13 2.06434 -0.00012 0.00020 -0.00034 -0.00014 2.06420 R14 2.05356 -0.00020 -0.00026 -0.00041 -0.00067 2.05289 R15 2.05702 -0.00018 -0.00006 -0.00043 -0.00050 2.05653 A1 2.08128 -0.00026 -0.00190 -0.00120 -0.00310 2.07818 A2 2.18417 0.00017 -0.00066 0.00147 0.00081 2.18498 A3 2.01768 0.00009 0.00258 -0.00028 0.00230 2.01998 A4 2.12836 -0.00008 -0.00087 -0.00025 -0.00112 2.12724 A5 2.12416 -0.00008 -0.00089 -0.00028 -0.00117 2.12298 A6 2.03065 0.00016 0.00175 0.00055 0.00230 2.03295 A7 1.92377 -0.00019 0.00109 -0.00205 -0.00096 1.92281 A8 1.91072 -0.00004 -0.00048 0.00093 0.00045 1.91117 A9 1.96289 0.00038 0.00032 0.00321 0.00352 1.96641 A10 1.86670 -0.00007 -0.00139 -0.00252 -0.00391 1.86279 A11 1.90558 0.00000 0.00058 0.00025 0.00082 1.90640 A12 1.89143 -0.00011 -0.00024 -0.00008 -0.00031 1.89111 A13 1.90558 0.00000 0.00058 0.00025 0.00082 1.90640 A14 1.89143 -0.00011 -0.00023 -0.00008 -0.00032 1.89111 A15 1.96289 0.00038 0.00032 0.00321 0.00353 1.96642 A16 1.86669 -0.00007 -0.00138 -0.00252 -0.00390 1.86279 A17 1.92377 -0.00019 0.00110 -0.00205 -0.00096 1.92281 A18 1.91072 -0.00004 -0.00049 0.00093 0.00044 1.91116 A19 2.18417 0.00017 -0.00066 0.00147 0.00081 2.18498 A20 2.01769 0.00009 0.00257 -0.00028 0.00229 2.01998 A21 2.08128 -0.00026 -0.00189 -0.00120 -0.00309 2.07818 A22 2.12836 -0.00008 -0.00087 -0.00025 -0.00112 2.12724 A23 2.12415 -0.00008 -0.00089 -0.00028 -0.00117 2.12298 A24 2.03066 0.00016 0.00175 0.00054 0.00230 2.03295 D1 0.00337 0.00002 0.00078 0.00031 0.00110 0.00446 D2 3.13942 0.00006 0.00002 0.00263 0.00265 -3.14111 D3 3.13285 0.00003 0.00249 0.00004 0.00252 3.13538 D4 -0.01428 0.00007 0.00173 0.00236 0.00408 -0.01020 D5 0.08368 0.00001 -0.00679 -0.01539 -0.02218 0.06149 D6 2.13237 -0.00020 -0.00812 -0.01910 -0.02723 2.10514 D7 -2.04719 -0.00012 -0.00854 -0.01646 -0.02500 -2.07219 D8 -3.06963 0.00002 -0.00518 -0.01565 -0.02083 -3.09046 D9 -1.02094 -0.00020 -0.00651 -0.01937 -0.02588 -1.04682 D10 1.08269 -0.00011 -0.00693 -0.01673 -0.02365 1.05904 D11 1.07540 -0.00009 0.00410 -0.00804 -0.00394 1.07146 D12 -0.95194 0.00005 0.00556 -0.00513 0.00043 -0.95151 D13 -3.06665 -0.00007 0.00613 -0.00830 -0.00217 -3.06882 D14 -1.06573 -0.00011 0.00208 -0.00778 -0.00570 -1.07144 D15 -3.09307 0.00003 0.00354 -0.00487 -0.00133 -3.09440 D16 1.07540 -0.00009 0.00411 -0.00804 -0.00393 1.07147 D17 -3.09308 0.00003 0.00354 -0.00487 -0.00133 -3.09441 D18 1.16277 0.00017 0.00501 -0.00197 0.00304 1.16581 D19 -0.95194 0.00005 0.00557 -0.00513 0.00044 -0.95150 D20 -2.04749 -0.00011 -0.00851 -0.01636 -0.02487 -2.07237 D21 1.08240 -0.00011 -0.00688 -0.01663 -0.02350 1.05889 D22 0.08337 0.00001 -0.00676 -0.01529 -0.02205 0.06132 D23 -3.06993 0.00002 -0.00513 -0.01555 -0.02068 -3.09061 D24 2.13205 -0.00020 -0.00809 -0.01900 -0.02710 2.10496 D25 -1.02124 -0.00020 -0.00646 -0.01927 -0.02573 -1.04697 D26 3.13287 0.00003 0.00248 0.00005 0.00253 3.13540 D27 -0.01425 0.00007 0.00174 0.00235 0.00408 -0.01016 D28 0.00338 0.00002 0.00076 0.00032 0.00108 0.00446 D29 3.13944 0.00006 0.00002 0.00261 0.00264 -3.14111 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.057249 0.001800 NO RMS Displacement 0.018817 0.001200 NO Predicted change in Energy=-2.245448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940401 -0.341241 0.108849 2 6 0 2.886641 0.600719 -0.018430 3 1 0 2.146556 -1.221144 0.722404 4 1 0 3.853926 0.511736 0.467968 5 1 0 2.725754 1.494024 -0.618802 6 6 0 0.573762 -0.290758 -0.524749 7 1 0 0.483457 0.600460 -1.159370 8 1 0 0.441228 -1.164082 -1.183585 9 6 0 -0.573729 -0.290550 0.524769 10 1 0 -0.483409 0.600906 1.159052 11 1 0 -0.441211 -1.163626 1.183941 12 6 0 -1.940374 -0.341261 -0.108798 13 6 0 -2.886673 0.600666 0.018283 14 1 0 -2.146490 -1.221330 -0.722129 15 1 0 -3.853967 0.511500 -0.468063 16 1 0 -2.725824 1.494130 0.618429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341216 0.000000 3 H 1.092327 2.101368 0.000000 4 H 2.125585 1.086343 2.445960 0.000000 5 H 2.124724 1.088267 3.083252 1.848981 0.000000 6 C 1.507215 2.529921 2.212395 3.519795 2.797385 7 H 2.148922 2.660270 3.102452 3.743816 2.473574 8 H 2.143589 3.232979 2.558162 4.145178 3.550151 9 C 2.548805 3.614359 2.881843 4.500113 3.921613 10 H 2.804536 3.569833 3.229125 4.392951 3.775865 11 H 2.739382 3.953885 2.629232 4.665581 4.510283 12 C 3.886873 4.918899 4.262404 5.885081 5.039953 13 C 4.918946 5.773431 5.398905 6.756167 5.718681 14 H 4.262365 5.398839 4.529561 6.358053 5.578762 15 H 5.885125 6.756177 6.358109 7.764519 6.654382 16 H 5.040030 5.718700 5.578854 6.654384 5.590209 6 7 8 9 10 6 C 0.000000 7 H 1.097801 0.000000 8 H 1.101965 1.765213 0.000000 9 C 1.555063 2.178960 2.170638 0.000000 10 H 2.178958 2.511954 3.075400 1.097801 0.000000 11 H 2.170642 3.075405 2.526633 1.101967 1.765212 12 C 2.548812 2.804550 2.739385 1.507215 2.148923 13 C 3.614433 3.569965 3.953954 2.529922 2.660269 14 H 2.881787 3.229043 2.629164 2.212393 3.102455 15 H 4.500179 4.393070 4.665646 3.519795 3.743816 16 H 3.921727 3.776069 4.510384 2.797385 2.473569 11 12 13 14 15 11 H 0.000000 12 C 2.143583 0.000000 13 C 3.232920 1.341215 0.000000 14 H 2.558204 1.092328 2.101369 0.000000 15 H 4.145126 2.125585 1.086343 2.445962 0.000000 16 H 3.550060 2.124723 1.088267 3.083252 1.848981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940080 -0.342729 0.114340 2 6 0 2.886680 0.599231 -0.010238 3 1 0 2.144497 -1.222650 0.728452 4 1 0 3.852584 0.510232 0.478892 5 1 0 2.727494 1.492552 -0.611039 6 6 0 0.575238 -0.292225 -0.523119 7 1 0 0.486732 0.599010 -1.157969 8 1 0 0.444566 -1.165531 -1.182350 9 6 0 -0.575216 -0.292041 0.523150 10 1 0 -0.486687 0.599398 1.157710 11 1 0 -0.444565 -1.165135 1.182671 12 6 0 -1.940064 -0.342730 -0.114281 13 6 0 -2.886715 0.599197 0.010149 14 1 0 -2.144447 -1.222783 -0.728215 15 1 0 -3.852630 0.510047 -0.478933 16 1 0 -2.727561 1.492644 0.610771 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7441416 1.3732617 1.3359144 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0204258549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.571190417 A.U. after 10 cycles Convg = 0.3077D-08 -V/T = 2.0064 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 0.000138479 -0.000136057 0.000200010 2 6 0.000152151 0.000174830 -0.000120062 3 1 -0.000162331 -0.000006063 0.000026148 4 1 0.000030802 0.000038247 -0.000036061 5 1 0.000089067 0.000032228 0.000041213 6 6 -0.000396958 -0.000174884 -0.000144359 7 1 0.000031580 0.000007408 0.000072611 8 1 0.000057474 0.000064242 0.000020907 9 6 0.000396587 -0.000174995 0.000144838 10 1 -0.000031849 0.000007389 -0.000072451 11 1 -0.000056913 0.000064515 -0.000021446 12 6 -0.000138138 -0.000137121 -0.000199425 13 6 -0.000152049 0.000175643 0.000119086 14 1 0.000162070 -0.000005870 -0.000026020 15 1 -0.000030822 0.000038310 0.000036062 16 1 -0.000089150 0.000032180 -0.000041052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396958 RMS 0.000130759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000376903 RMS 0.000096378 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.78D-05 DEPred=-2.25D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 8.53D-02 DXNew= 6.4641D-01 2.5602D-01 Trust test= 1.24D+00 RLast= 8.53D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00304 0.00649 0.01706 0.01707 Eigenvalues --- 0.03140 0.03199 0.03199 0.03218 0.04033 Eigenvalues --- 0.04122 0.05401 0.05401 0.09277 0.09326 Eigenvalues --- 0.12839 0.12896 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.17248 0.21948 0.21992 Eigenvalues --- 0.22000 0.22573 0.27389 0.31467 0.33423 Eigenvalues --- 0.35175 0.35215 0.35560 0.35868 0.36355 Eigenvalues --- 0.36499 0.36657 0.36770 0.36805 0.37716 Eigenvalues --- 0.62911 0.69521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.35852478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38144 -0.46658 0.08513 Iteration 1 RMS(Cart)= 0.01237354 RMS(Int)= 0.00006507 Iteration 2 RMS(Cart)= 0.00009974 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53453 0.00038 0.00008 0.00036 0.00044 2.53497 R2 2.06420 -0.00001 -0.00010 0.00014 0.00004 2.06424 R3 2.84822 0.00026 -0.00061 0.00062 0.00002 2.84824 R4 2.05289 0.00001 -0.00020 0.00010 -0.00010 2.05279 R5 2.05653 -0.00001 -0.00018 0.00011 -0.00006 2.05646 R6 2.07454 -0.00004 0.00002 0.00012 0.00014 2.07468 R7 2.08241 -0.00007 0.00032 -0.00015 0.00017 2.08258 R8 2.93864 -0.00007 -0.00055 -0.00073 -0.00128 2.93736 R9 2.07454 -0.00004 0.00002 0.00012 0.00014 2.07468 R10 2.08241 -0.00007 0.00032 -0.00016 0.00017 2.08258 R11 2.84822 0.00026 -0.00060 0.00062 0.00002 2.84824 R12 2.53453 0.00038 0.00008 0.00036 0.00044 2.53497 R13 2.06420 -0.00001 -0.00010 0.00014 0.00004 2.06424 R14 2.05289 0.00001 -0.00020 0.00010 -0.00010 2.05279 R15 2.05653 -0.00001 -0.00018 0.00011 -0.00006 2.05646 A1 2.07818 0.00011 -0.00076 0.00079 0.00003 2.07821 A2 2.18498 0.00009 0.00046 -0.00001 0.00044 2.18542 A3 2.01998 -0.00019 0.00030 -0.00076 -0.00046 2.01952 A4 2.12724 0.00001 -0.00023 -0.00006 -0.00030 2.12694 A5 2.12298 0.00010 -0.00025 0.00065 0.00040 2.12338 A6 2.03295 -0.00011 0.00049 -0.00059 -0.00010 2.03285 A7 1.92281 -0.00004 -0.00061 0.00033 -0.00028 1.92254 A8 1.91117 -0.00002 0.00028 -0.00071 -0.00043 1.91074 A9 1.96641 0.00001 0.00127 -0.00070 0.00058 1.96699 A10 1.86279 0.00001 -0.00118 0.00060 -0.00058 1.86221 A11 1.90640 0.00002 0.00019 0.00043 0.00061 1.90702 A12 1.89111 0.00001 -0.00007 0.00011 0.00004 1.89115 A13 1.90640 0.00002 0.00018 0.00043 0.00062 1.90702 A14 1.89111 0.00001 -0.00007 0.00011 0.00004 1.89115 A15 1.96642 0.00001 0.00127 -0.00070 0.00057 1.96699 A16 1.86279 0.00001 -0.00118 0.00060 -0.00058 1.86221 A17 1.92281 -0.00004 -0.00061 0.00033 -0.00028 1.92254 A18 1.91116 -0.00002 0.00028 -0.00070 -0.00043 1.91073 A19 2.18498 0.00009 0.00046 -0.00001 0.00044 2.18542 A20 2.01998 -0.00019 0.00030 -0.00076 -0.00046 2.01952 A21 2.07818 0.00011 -0.00076 0.00079 0.00003 2.07821 A22 2.12724 0.00001 -0.00023 -0.00006 -0.00030 2.12694 A23 2.12298 0.00010 -0.00025 0.00065 0.00040 2.12338 A24 2.03295 -0.00011 0.00049 -0.00059 -0.00010 2.03285 D1 0.00446 0.00002 0.00025 0.00043 0.00068 0.00514 D2 -3.14111 0.00000 0.00101 -0.00091 0.00010 -3.14101 D3 3.13538 0.00003 0.00041 0.00240 0.00281 3.13818 D4 -0.01020 0.00002 0.00117 0.00106 0.00223 -0.00796 D5 0.06149 -0.00005 -0.00695 -0.00852 -0.01547 0.04602 D6 2.10514 -0.00006 -0.00858 -0.00801 -0.01659 2.08855 D7 -2.07219 -0.00006 -0.00764 -0.00882 -0.01646 -2.08865 D8 -3.09046 -0.00003 -0.00680 -0.00660 -0.01340 -3.10386 D9 -1.04682 -0.00005 -0.00843 -0.00609 -0.01452 -1.06134 D10 1.05904 -0.00004 -0.00748 -0.00691 -0.01439 1.04465 D11 1.07146 0.00001 -0.00241 0.00277 0.00036 1.07182 D12 -0.95151 -0.00002 -0.00107 0.00177 0.00070 -0.95081 D13 -3.06882 -0.00001 -0.00219 0.00303 0.00084 -3.06798 D14 -1.07144 0.00003 -0.00264 0.00251 -0.00012 -1.07156 D15 -3.09440 0.00000 -0.00129 0.00151 0.00021 -3.09419 D16 1.07147 0.00001 -0.00241 0.00277 0.00036 1.07183 D17 -3.09441 0.00000 -0.00129 0.00151 0.00021 -3.09419 D18 1.16581 -0.00003 0.00005 0.00050 0.00055 1.16636 D19 -0.95150 -0.00002 -0.00107 0.00176 0.00070 -0.95081 D20 -2.07237 -0.00006 -0.00760 -0.00877 -0.01637 -2.08873 D21 1.05889 -0.00004 -0.00744 -0.00688 -0.01431 1.04458 D22 0.06132 -0.00005 -0.00691 -0.00846 -0.01537 0.04595 D23 -3.09061 -0.00003 -0.00675 -0.00657 -0.01332 -3.10393 D24 2.10496 -0.00006 -0.00854 -0.00795 -0.01649 2.08846 D25 -1.04697 -0.00005 -0.00838 -0.00606 -0.01444 -1.06141 D26 3.13540 0.00003 0.00041 0.00238 0.00279 3.13819 D27 -0.01016 0.00002 0.00117 0.00104 0.00222 -0.00795 D28 0.00446 0.00002 0.00024 0.00044 0.00068 0.00514 D29 -3.14111 0.00000 0.00100 -0.00090 0.00010 -3.14100 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.033073 0.001800 NO RMS Displacement 0.012386 0.001200 NO Predicted change in Energy=-4.626107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940129 -0.337859 0.114839 2 6 0 2.893945 0.595169 -0.023642 3 1 0 2.138848 -1.211374 0.739905 4 1 0 3.860147 0.504385 0.464453 5 1 0 2.740925 1.482026 -0.635458 6 6 0 0.575274 -0.286800 -0.522570 7 1 0 0.487609 0.604265 -1.157900 8 1 0 0.444835 -1.160012 -1.182121 9 6 0 -0.575252 -0.286626 0.522612 10 1 0 -0.487588 0.604653 1.157643 11 1 0 -0.444813 -1.159616 1.182459 12 6 0 -1.940112 -0.337906 -0.114772 13 6 0 -2.893962 0.595122 0.023468 14 1 0 -2.138804 -1.211602 -0.739594 15 1 0 -3.860168 0.504167 -0.464587 16 1 0 -2.740965 1.482155 0.635035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341448 0.000000 3 H 1.092349 2.101612 0.000000 4 H 2.125576 1.086289 2.445930 0.000000 5 H 2.125136 1.088233 3.083590 1.848850 0.000000 6 C 1.507225 2.530422 2.212113 3.520026 2.798488 7 H 2.148785 2.660278 3.102386 3.743797 2.474034 8 H 2.143350 3.228138 2.562519 4.140747 3.542773 9 C 2.548734 3.620951 2.875537 4.505757 3.932720 10 H 2.805277 3.581940 3.220346 4.403790 3.795826 11 H 2.739168 3.959956 2.621800 4.670879 4.520179 12 C 3.887028 4.924128 4.258090 5.889648 5.049294 13 C 4.924149 5.788099 5.394987 6.769098 5.742189 14 H 4.258072 5.394958 4.526282 6.354664 5.574785 15 H 5.889668 6.769103 6.354689 7.776013 6.675315 16 H 5.049326 5.742195 5.574824 6.675313 5.627190 6 7 8 9 10 6 C 0.000000 7 H 1.097874 0.000000 8 H 1.102054 1.764962 0.000000 9 C 1.554385 2.178872 2.170138 0.000000 10 H 2.178871 2.512519 3.075379 1.097874 0.000000 11 H 2.170139 3.075381 2.526403 1.102054 1.764961 12 C 2.548740 2.805287 2.739172 1.507225 2.148786 13 C 3.620986 3.582002 3.959988 2.530422 2.660278 14 H 2.875513 3.220310 2.621771 2.212112 3.102387 15 H 4.505789 4.403847 4.670909 3.520026 3.743798 16 H 3.932771 3.795919 4.520224 2.798488 2.474032 11 12 13 14 15 11 H 0.000000 12 C 2.143346 0.000000 13 C 3.228110 1.341448 0.000000 14 H 2.562537 1.092349 2.101613 0.000000 15 H 4.140722 2.125576 1.086289 2.445932 0.000000 16 H 3.542731 2.125135 1.088233 3.083591 1.848850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939717 -0.339743 0.121499 2 6 0 2.894009 0.593291 -0.013613 3 1 0 2.136277 -1.213317 0.747167 4 1 0 3.858525 0.502457 0.477798 5 1 0 2.743102 1.480205 -0.625872 6 6 0 0.577064 -0.288618 -0.520600 7 1 0 0.491593 0.602505 -1.156148 8 1 0 0.448892 -1.161770 -1.180676 9 6 0 -0.577053 -0.288531 0.520614 10 1 0 -0.491571 0.602689 1.156024 11 1 0 -0.448892 -1.161582 1.180827 12 6 0 -1.939711 -0.339746 -0.121469 13 6 0 -2.894026 0.593276 0.013570 14 1 0 -2.136256 -1.213383 -0.747052 15 1 0 -3.858546 0.502371 -0.477817 16 1 0 -2.743129 1.480253 0.625741 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8605671 1.3684389 1.3329894 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9653684713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.571196917 A.U. after 9 cycles Convg = 0.9803D-08 -V/T = 2.0064 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 0.000321840 0.000006974 0.000118591 2 6 -0.000060671 -0.000038966 -0.000069495 3 1 -0.000119310 -0.000006912 0.000002877 4 1 0.000050593 0.000054821 0.000013635 5 1 0.000054944 0.000032590 0.000031076 6 6 -0.000304971 -0.000065865 -0.000279979 7 1 0.000029337 -0.000015040 0.000078861 8 1 0.000057300 0.000032373 0.000054991 9 6 0.000304476 -0.000066048 0.000280394 10 1 -0.000029455 -0.000015081 -0.000078790 11 1 -0.000056925 0.000032574 -0.000055208 12 6 -0.000321260 0.000006579 -0.000118716 13 6 0.000060668 -0.000038465 0.000069024 14 1 0.000119068 -0.000006863 -0.000002713 15 1 -0.000050607 0.000054815 -0.000013612 16 1 -0.000055028 0.000032514 -0.000030935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321840 RMS 0.000119534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000254098 RMS 0.000061685 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.50D-06 DEPred=-4.63D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 5.28D-02 DXNew= 6.4641D-01 1.5832D-01 Trust test= 1.41D+00 RLast= 5.28D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00238 0.00649 0.01706 0.01734 Eigenvalues --- 0.03141 0.03199 0.03199 0.03261 0.04028 Eigenvalues --- 0.04125 0.05399 0.05516 0.09251 0.09334 Eigenvalues --- 0.12843 0.12961 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16652 0.21947 0.22000 Eigenvalues --- 0.22002 0.22717 0.27604 0.31467 0.33012 Eigenvalues --- 0.35167 0.35175 0.35560 0.35882 0.36355 Eigenvalues --- 0.36521 0.36657 0.36805 0.36834 0.37612 Eigenvalues --- 0.62911 0.67712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.51287455D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49619 -0.53854 -0.02257 0.06492 Iteration 1 RMS(Cart)= 0.00511515 RMS(Int)= 0.00001254 Iteration 2 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53497 0.00007 0.00046 -0.00042 0.00004 2.53501 R2 2.06424 -0.00002 -0.00001 -0.00003 -0.00004 2.06420 R3 2.84824 0.00025 0.00054 0.00033 0.00087 2.84912 R4 2.05279 0.00004 0.00002 0.00010 0.00013 2.05292 R5 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R6 2.07468 -0.00006 -0.00005 -0.00009 -0.00015 2.07454 R7 2.08258 -0.00006 -0.00010 -0.00005 -0.00015 2.08243 R8 2.93736 0.00007 -0.00018 0.00010 -0.00008 2.93728 R9 2.07468 -0.00006 -0.00005 -0.00009 -0.00015 2.07454 R10 2.08258 -0.00006 -0.00010 -0.00005 -0.00015 2.08243 R11 2.84824 0.00025 0.00054 0.00033 0.00087 2.84912 R12 2.53497 0.00007 0.00046 -0.00041 0.00004 2.53501 R13 2.06424 -0.00002 -0.00001 -0.00003 -0.00004 2.06420 R14 2.05279 0.00004 0.00002 0.00010 0.00013 2.05292 R15 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A1 2.07821 0.00009 0.00047 0.00019 0.00066 2.07887 A2 2.18542 0.00005 0.00030 -0.00003 0.00027 2.18569 A3 2.01952 -0.00014 -0.00076 -0.00016 -0.00092 2.01860 A4 2.12694 0.00004 0.00005 0.00013 0.00018 2.12712 A5 2.12338 0.00005 0.00040 0.00000 0.00040 2.12377 A6 2.03285 -0.00009 -0.00044 -0.00013 -0.00057 2.03228 A7 1.92254 -0.00002 -0.00028 -0.00003 -0.00031 1.92223 A8 1.91074 -0.00003 -0.00015 -0.00040 -0.00055 1.91019 A9 1.96699 -0.00001 0.00008 -0.00017 -0.00009 1.96690 A10 1.86221 0.00002 0.00011 0.00031 0.00042 1.86263 A11 1.90702 0.00001 0.00017 0.00007 0.00025 1.90726 A12 1.89115 0.00002 0.00007 0.00024 0.00032 1.89147 A13 1.90702 0.00001 0.00017 0.00007 0.00025 1.90726 A14 1.89115 0.00002 0.00007 0.00025 0.00032 1.89147 A15 1.96699 -0.00001 0.00008 -0.00017 -0.00009 1.96690 A16 1.86221 0.00002 0.00011 0.00031 0.00042 1.86263 A17 1.92254 -0.00002 -0.00028 -0.00003 -0.00031 1.92223 A18 1.91073 -0.00002 -0.00015 -0.00040 -0.00054 1.91019 A19 2.18542 0.00004 0.00030 -0.00003 0.00026 2.18569 A20 2.01952 -0.00014 -0.00076 -0.00016 -0.00092 2.01860 A21 2.07821 0.00009 0.00047 0.00019 0.00066 2.07887 A22 2.12694 0.00004 0.00005 0.00013 0.00018 2.12712 A23 2.12338 0.00005 0.00040 0.00000 0.00040 2.12377 A24 2.03285 -0.00009 -0.00044 -0.00013 -0.00057 2.03228 D1 0.00514 -0.00001 0.00016 -0.00014 0.00001 0.00516 D2 -3.14101 0.00002 -0.00007 0.00113 0.00106 -3.13994 D3 3.13818 -0.00002 0.00087 -0.00104 -0.00018 3.13801 D4 -0.00796 0.00001 0.00064 0.00023 0.00087 -0.00709 D5 0.04602 -0.00002 -0.00559 -0.00094 -0.00652 0.03950 D6 2.08855 -0.00001 -0.00570 -0.00081 -0.00652 2.08203 D7 -2.08865 -0.00001 -0.00566 -0.00089 -0.00655 -2.09521 D8 -3.10386 -0.00002 -0.00489 -0.00181 -0.00670 -3.11056 D9 -1.06134 -0.00002 -0.00501 -0.00169 -0.00670 -1.06804 D10 1.04465 -0.00001 -0.00497 -0.00177 -0.00673 1.03792 D11 1.07182 0.00002 -0.00035 0.00000 -0.00034 1.07148 D12 -0.95081 -0.00002 -0.00061 -0.00054 -0.00115 -0.95196 D13 -3.06798 0.00000 -0.00053 -0.00010 -0.00063 -3.06860 D14 -1.07156 0.00004 -0.00017 0.00010 -0.00007 -1.07163 D15 -3.09419 0.00000 -0.00044 -0.00044 -0.00087 -3.09507 D16 1.07183 0.00002 -0.00035 0.00000 -0.00035 1.07148 D17 -3.09419 0.00000 -0.00044 -0.00044 -0.00087 -3.09507 D18 1.16636 -0.00004 -0.00070 -0.00098 -0.00168 1.16468 D19 -0.95081 -0.00002 -0.00062 -0.00054 -0.00116 -0.95196 D20 -2.08873 -0.00001 -0.00563 -0.00088 -0.00650 -2.09524 D21 1.04458 -0.00001 -0.00494 -0.00174 -0.00669 1.03789 D22 0.04595 -0.00002 -0.00555 -0.00093 -0.00648 0.03947 D23 -3.10393 -0.00002 -0.00487 -0.00179 -0.00666 -3.11059 D24 2.08846 -0.00001 -0.00567 -0.00080 -0.00647 2.08200 D25 -1.06141 -0.00002 -0.00498 -0.00167 -0.00665 -1.06806 D26 3.13819 -0.00002 0.00086 -0.00104 -0.00018 3.13801 D27 -0.00795 0.00001 0.00063 0.00023 0.00086 -0.00709 D28 0.00514 -0.00001 0.00016 -0.00015 0.00001 0.00516 D29 -3.14100 0.00002 -0.00006 0.00112 0.00106 -3.13994 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014495 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-1.093108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940374 -0.336438 0.117046 2 6 0 2.896923 0.593100 -0.026171 3 1 0 2.135348 -1.206842 0.747576 4 1 0 3.862465 0.502844 0.463475 5 1 0 2.747052 1.477186 -0.642759 6 6 0 0.575756 -0.285795 -0.521996 7 1 0 0.488902 0.605120 -1.157516 8 1 0 0.446743 -1.159329 -1.181269 9 6 0 -0.575741 -0.285638 0.522052 10 1 0 -0.488897 0.605477 1.157292 11 1 0 -0.446718 -1.158964 1.181599 12 6 0 -1.940359 -0.336499 -0.116973 13 6 0 -2.896931 0.593058 0.025980 14 1 0 -2.135316 -1.207091 -0.747247 15 1 0 -3.862475 0.502634 -0.463632 16 1 0 -2.747078 1.477326 0.642311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341470 0.000000 3 H 1.092330 2.102016 0.000000 4 H 2.125757 1.086356 2.446768 0.000000 5 H 2.125386 1.088232 3.084026 1.848579 0.000000 6 C 1.507688 2.531031 2.211892 3.520733 2.799502 7 H 2.148910 2.660574 3.102155 3.744196 2.474816 8 H 2.143293 3.226243 2.563998 4.139464 3.540145 9 C 2.549009 3.623828 2.872191 4.508083 3.937675 10 H 2.805472 3.586714 3.215437 4.407524 3.804132 11 H 2.740078 3.963379 2.618728 4.674010 4.525233 12 C 3.887783 4.926632 4.256329 5.891875 5.053486 13 C 4.926640 5.794090 5.392975 6.774141 5.751820 14 H 4.256323 5.392965 4.524717 6.353196 5.572591 15 H 5.891883 6.774143 6.353205 7.780374 6.683388 16 H 5.053498 5.751823 5.572605 6.683387 5.642416 6 7 8 9 10 6 C 0.000000 7 H 1.097797 0.000000 8 H 1.101974 1.765113 0.000000 9 C 1.554343 2.178959 2.170279 0.000000 10 H 2.178959 2.512852 3.075521 1.097797 0.000000 11 H 2.170280 3.075522 2.526147 1.101974 1.765112 12 C 2.549010 2.805474 2.740080 1.507688 2.148910 13 C 3.623840 3.586736 3.963391 2.531031 2.660573 14 H 2.872183 3.215423 2.618718 2.211892 3.102155 15 H 4.508095 4.407545 4.674022 3.520733 3.744195 16 H 3.937694 3.804166 4.525250 2.799501 2.474814 11 12 13 14 15 11 H 0.000000 12 C 2.143293 0.000000 13 C 3.226233 1.341470 0.000000 14 H 2.564006 1.092330 2.102017 0.000000 15 H 4.139455 2.125757 1.086356 2.446768 0.000000 16 H 3.540129 2.125386 1.088232 3.084026 1.848579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939911 -0.338405 0.124366 2 6 0 2.897003 0.591145 -0.015107 3 1 0 2.132489 -1.208890 0.755519 4 1 0 3.860682 0.500819 0.478182 5 1 0 2.749474 1.475310 -0.632146 6 6 0 0.577724 -0.287670 -0.519836 7 1 0 0.493285 0.603327 -1.155567 8 1 0 0.451204 -1.161119 -1.179704 9 6 0 -0.577721 -0.287637 0.519842 10 1 0 -0.493278 0.603397 1.155520 11 1 0 -0.451204 -1.161048 1.179762 12 6 0 -1.939908 -0.338406 -0.124355 13 6 0 -2.897008 0.591140 0.015091 14 1 0 -2.132481 -1.208916 -0.755475 15 1 0 -3.860690 0.500786 -0.478188 16 1 0 -2.749485 1.475328 0.632097 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8989082 1.3663506 1.3316540 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9260133469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.571198370 A.U. after 9 cycles Convg = 0.3601D-08 -V/T = 2.0064 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 0.000076808 0.000042159 0.000050577 2 6 -0.000049156 -0.000029005 0.000021657 3 1 -0.000019501 -0.000009971 -0.000009395 4 1 0.000012399 0.000008903 -0.000004465 5 1 0.000014669 0.000003197 -0.000001107 6 6 -0.000068170 -0.000013765 -0.000073638 7 1 0.000005964 -0.000005097 0.000020757 8 1 0.000005146 0.000003589 0.000014023 9 6 0.000068172 -0.000013730 0.000073640 10 1 -0.000005977 -0.000005103 -0.000020721 11 1 -0.000005140 0.000003617 -0.000014116 12 6 -0.000076813 0.000041957 -0.000050405 13 6 0.000049164 -0.000028979 -0.000021675 14 1 0.000019483 -0.000009934 0.000009387 15 1 -0.000012373 0.000008943 0.000004396 16 1 -0.000014675 0.000003220 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076813 RMS 0.000032901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046292 RMS 0.000013666 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.45D-06 DEPred=-1.09D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 6.4641D-01 6.9760D-02 Trust test= 1.33D+00 RLast= 2.33D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00241 0.00649 0.01707 0.01753 Eigenvalues --- 0.03142 0.03199 0.03199 0.03328 0.04029 Eigenvalues --- 0.04122 0.05141 0.05398 0.09273 0.09334 Eigenvalues --- 0.12842 0.12867 0.14346 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16032 0.21845 0.21948 Eigenvalues --- 0.22000 0.22860 0.27620 0.29615 0.31467 Eigenvalues --- 0.34925 0.35175 0.35560 0.35646 0.36355 Eigenvalues --- 0.36447 0.36657 0.36740 0.36805 0.37776 Eigenvalues --- 0.62911 0.68673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.27253967D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01420 0.06523 -0.13463 0.05809 -0.00289 Iteration 1 RMS(Cart)= 0.00021542 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53501 -0.00003 0.00006 -0.00011 -0.00006 2.53495 R2 2.06420 0.00000 0.00001 -0.00003 -0.00001 2.06419 R3 2.84912 0.00005 0.00016 0.00005 0.00022 2.84933 R4 2.05292 0.00001 0.00003 0.00000 0.00003 2.05294 R5 2.05646 0.00000 0.00002 -0.00001 0.00001 2.05647 R6 2.07454 -0.00002 -0.00001 -0.00005 -0.00006 2.07447 R7 2.08243 -0.00001 -0.00005 0.00000 -0.00005 2.08238 R8 2.93728 -0.00001 0.00003 -0.00005 -0.00002 2.93726 R9 2.07454 -0.00002 -0.00001 -0.00005 -0.00006 2.07447 R10 2.08243 -0.00001 -0.00005 0.00000 -0.00005 2.08238 R11 2.84912 0.00005 0.00016 0.00005 0.00022 2.84933 R12 2.53501 -0.00003 0.00006 -0.00011 -0.00006 2.53495 R13 2.06420 0.00000 0.00001 -0.00003 -0.00001 2.06419 R14 2.05292 0.00001 0.00003 0.00000 0.00003 2.05294 R15 2.05646 0.00000 0.00002 -0.00001 0.00001 2.05647 A1 2.07887 0.00002 0.00017 0.00003 0.00020 2.07907 A2 2.18569 0.00000 -0.00001 0.00002 0.00001 2.18570 A3 2.01860 -0.00002 -0.00016 -0.00005 -0.00021 2.01839 A4 2.12712 0.00001 0.00003 0.00007 0.00011 2.12723 A5 2.12377 0.00001 0.00010 -0.00004 0.00005 2.12383 A6 2.03228 -0.00002 -0.00013 -0.00004 -0.00016 2.03212 A7 1.92223 0.00000 0.00003 -0.00009 -0.00006 1.92217 A8 1.91019 0.00001 -0.00007 0.00008 0.00001 1.91020 A9 1.96690 -0.00002 -0.00015 -0.00002 -0.00016 1.96674 A10 1.86263 0.00000 0.00017 0.00002 0.00019 1.86282 A11 1.90726 0.00000 0.00001 -0.00004 -0.00003 1.90724 A12 1.89147 0.00001 0.00002 0.00005 0.00007 1.89154 A13 1.90726 0.00000 0.00001 -0.00004 -0.00003 1.90724 A14 1.89147 0.00001 0.00002 0.00005 0.00007 1.89154 A15 1.96690 -0.00002 -0.00015 -0.00002 -0.00016 1.96674 A16 1.86263 0.00000 0.00017 0.00002 0.00019 1.86282 A17 1.92223 0.00000 0.00003 -0.00009 -0.00006 1.92217 A18 1.91019 0.00001 -0.00007 0.00008 0.00001 1.91020 A19 2.18569 0.00000 -0.00001 0.00002 0.00001 2.18570 A20 2.01860 -0.00002 -0.00016 -0.00005 -0.00021 2.01839 A21 2.07887 0.00002 0.00017 0.00003 0.00020 2.07907 A22 2.12712 0.00001 0.00003 0.00007 0.00011 2.12723 A23 2.12377 0.00001 0.00010 -0.00004 0.00005 2.12383 A24 2.03228 -0.00002 -0.00013 -0.00004 -0.00017 2.03212 D1 0.00516 0.00000 0.00000 0.00003 0.00003 0.00518 D2 -3.13994 -0.00001 -0.00012 -0.00025 -0.00037 -3.14031 D3 3.13801 0.00001 0.00010 0.00028 0.00038 3.13839 D4 -0.00709 0.00000 -0.00002 0.00001 -0.00001 -0.00710 D5 0.03950 -0.00001 -0.00015 -0.00022 -0.00037 0.03913 D6 2.08203 0.00000 0.00003 -0.00020 -0.00017 2.08186 D7 -2.09521 0.00000 -0.00008 -0.00009 -0.00018 -2.09538 D8 -3.11056 0.00000 -0.00005 0.00003 -0.00002 -3.11058 D9 -1.06804 0.00001 0.00013 0.00005 0.00018 -1.06786 D10 1.03792 0.00001 0.00001 0.00016 0.00017 1.03809 D11 1.07148 0.00000 0.00027 -0.00048 -0.00020 1.07127 D12 -0.95196 -0.00001 0.00006 -0.00051 -0.00045 -0.95241 D13 -3.06860 -0.00001 0.00022 -0.00064 -0.00041 -3.06901 D14 -1.07163 0.00001 0.00032 -0.00032 0.00000 -1.07162 D15 -3.09507 0.00000 0.00010 -0.00035 -0.00025 -3.09531 D16 1.07148 0.00000 0.00027 -0.00048 -0.00020 1.07127 D17 -3.09507 0.00000 0.00010 -0.00035 -0.00025 -3.09531 D18 1.16468 -0.00001 -0.00011 -0.00038 -0.00049 1.16419 D19 -0.95196 -0.00001 0.00006 -0.00051 -0.00045 -0.95241 D20 -2.09524 0.00000 -0.00008 -0.00008 -0.00017 -2.09540 D21 1.03789 0.00001 0.00001 0.00016 0.00018 1.03807 D22 0.03947 -0.00001 -0.00015 -0.00021 -0.00036 0.03911 D23 -3.11059 0.00000 -0.00005 0.00003 -0.00002 -3.11060 D24 2.08200 0.00000 0.00003 -0.00019 -0.00016 2.08184 D25 -1.06806 0.00001 0.00013 0.00006 0.00019 -1.06787 D26 3.13801 0.00001 0.00010 0.00028 0.00038 3.13839 D27 -0.00709 0.00000 -0.00002 0.00001 -0.00002 -0.00710 D28 0.00516 0.00000 0.00000 0.00003 0.00003 0.00518 D29 -3.13994 -0.00001 -0.00012 -0.00024 -0.00037 -3.14031 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-5.245336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5077 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0864 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0882 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0978 -DE/DX = 0.0 ! ! R7 R(6,8) 1.102 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5543 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0978 -DE/DX = 0.0 ! ! R10 R(9,11) 1.102 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3415 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0864 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1104 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2306 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.6572 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8752 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6833 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4411 -DE/DX = 0.0 ! ! A7 A(1,6,7) 110.1355 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4459 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6951 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7211 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2782 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.373 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2782 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.373 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6951 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.721 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.1355 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4458 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2306 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.6572 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.1105 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8752 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6833 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4412 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.2954 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9055 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.7946 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.4062 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 2.2633 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 119.2914 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -120.0464 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -178.2221 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -61.1939 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 59.4682 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 61.3912 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -54.5434 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -175.818 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -61.3996 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.3342 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.3912 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.3342 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7312 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.5434 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -120.0482 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 59.4668 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 2.2616 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -178.2234 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 119.2897 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -61.1953 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.795 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.406 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2954 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940374 -0.336438 0.117046 2 6 0 2.896923 0.593100 -0.026171 3 1 0 2.135348 -1.206842 0.747576 4 1 0 3.862465 0.502844 0.463475 5 1 0 2.747052 1.477186 -0.642759 6 6 0 0.575756 -0.285795 -0.521996 7 1 0 0.488902 0.605120 -1.157516 8 1 0 0.446743 -1.159329 -1.181269 9 6 0 -0.575741 -0.285638 0.522052 10 1 0 -0.488897 0.605477 1.157292 11 1 0 -0.446718 -1.158964 1.181599 12 6 0 -1.940359 -0.336499 -0.116973 13 6 0 -2.896931 0.593058 0.025980 14 1 0 -2.135316 -1.207091 -0.747247 15 1 0 -3.862475 0.502634 -0.463632 16 1 0 -2.747078 1.477326 0.642311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341470 0.000000 3 H 1.092330 2.102016 0.000000 4 H 2.125757 1.086356 2.446768 0.000000 5 H 2.125386 1.088232 3.084026 1.848579 0.000000 6 C 1.507688 2.531031 2.211892 3.520733 2.799502 7 H 2.148910 2.660574 3.102155 3.744196 2.474816 8 H 2.143293 3.226243 2.563998 4.139464 3.540145 9 C 2.549009 3.623828 2.872191 4.508083 3.937675 10 H 2.805472 3.586714 3.215437 4.407524 3.804132 11 H 2.740078 3.963379 2.618728 4.674010 4.525233 12 C 3.887783 4.926632 4.256329 5.891875 5.053486 13 C 4.926640 5.794090 5.392975 6.774141 5.751820 14 H 4.256323 5.392965 4.524717 6.353196 5.572591 15 H 5.891883 6.774143 6.353205 7.780374 6.683388 16 H 5.053498 5.751823 5.572605 6.683387 5.642416 6 7 8 9 10 6 C 0.000000 7 H 1.097797 0.000000 8 H 1.101974 1.765113 0.000000 9 C 1.554343 2.178959 2.170279 0.000000 10 H 2.178959 2.512852 3.075521 1.097797 0.000000 11 H 2.170280 3.075522 2.526147 1.101974 1.765112 12 C 2.549010 2.805474 2.740080 1.507688 2.148910 13 C 3.623840 3.586736 3.963391 2.531031 2.660573 14 H 2.872183 3.215423 2.618718 2.211892 3.102155 15 H 4.508095 4.407545 4.674022 3.520733 3.744195 16 H 3.937694 3.804166 4.525250 2.799501 2.474814 11 12 13 14 15 11 H 0.000000 12 C 2.143293 0.000000 13 C 3.226233 1.341470 0.000000 14 H 2.564006 1.092330 2.102017 0.000000 15 H 4.139455 2.125757 1.086356 2.446768 0.000000 16 H 3.540129 2.125386 1.088232 3.084026 1.848579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939911 -0.338405 0.124366 2 6 0 2.897003 0.591145 -0.015107 3 1 0 2.132489 -1.208890 0.755519 4 1 0 3.860682 0.500819 0.478182 5 1 0 2.749474 1.475310 -0.632146 6 6 0 0.577724 -0.287670 -0.519836 7 1 0 0.493285 0.603327 -1.155567 8 1 0 0.451204 -1.161119 -1.179704 9 6 0 -0.577721 -0.287637 0.519842 10 1 0 -0.493278 0.603397 1.155520 11 1 0 -0.451204 -1.161048 1.179762 12 6 0 -1.939908 -0.338406 -0.124355 13 6 0 -2.897008 0.591140 0.015091 14 1 0 -2.132481 -1.208916 -0.755475 15 1 0 -3.860690 0.500786 -0.478188 16 1 0 -2.749485 1.475328 0.632097 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8989082 1.3663506 1.3316540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19670 -10.19669 -10.19155 -10.19144 -10.18280 Alpha occ. eigenvalues -- -10.18279 -0.82011 -0.78116 -0.72183 -0.64168 Alpha occ. eigenvalues -- -0.56453 -0.56000 -0.48710 -0.46524 -0.44059 Alpha occ. eigenvalues -- -0.43923 -0.40050 -0.37533 -0.36927 -0.34784 Alpha occ. eigenvalues -- -0.33848 -0.27053 -0.25659 Alpha virt. eigenvalues -- -0.00275 -0.00005 0.01103 0.02086 0.02833 Alpha virt. eigenvalues -- 0.03187 0.04370 0.05011 0.06901 0.07067 Alpha virt. eigenvalues -- 0.07964 0.08077 0.08421 0.09700 0.10039 Alpha virt. eigenvalues -- 0.11022 0.12043 0.12472 0.14968 0.15083 Alpha virt. eigenvalues -- 0.17260 0.17358 0.18608 0.19635 0.20177 Alpha virt. eigenvalues -- 0.20376 0.21850 0.22365 0.24295 0.24354 Alpha virt. eigenvalues -- 0.25706 0.26975 0.27083 0.28315 0.28939 Alpha virt. eigenvalues -- 0.33275 0.36000 0.37122 0.37556 0.40297 Alpha virt. eigenvalues -- 0.43173 0.62310 0.64163 0.66041 0.67388 Alpha virt. eigenvalues -- 0.67743 0.69371 0.69698 0.73114 0.73858 Alpha virt. eigenvalues -- 0.75643 0.77915 0.79434 0.81832 0.86405 Alpha virt. eigenvalues -- 0.90072 0.93491 0.96645 0.96816 0.99871 Alpha virt. eigenvalues -- 1.02384 1.05501 1.07470 1.08217 1.10536 Alpha virt. eigenvalues -- 1.10640 1.14776 1.17618 1.23411 1.25162 Alpha virt. eigenvalues -- 1.30630 1.34298 1.36982 1.42911 1.65570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.589514 0.375097 0.291806 -0.059229 -0.130582 -0.083869 2 C 0.375097 5.135353 0.022911 0.389036 0.442800 0.041724 3 H 0.291806 0.022911 0.548037 -0.005517 0.004295 -0.051842 4 H -0.059229 0.389036 -0.005517 0.523294 -0.032662 0.018079 5 H -0.130582 0.442800 0.004295 -0.032662 0.525908 0.018094 6 C -0.083869 0.041724 -0.051842 0.018079 0.018094 6.259237 7 H -0.125745 0.027592 0.003912 0.000202 0.003262 0.404431 8 H -0.000824 -0.016626 -0.002494 -0.000172 0.000150 0.418920 9 C 0.019940 -0.019950 0.020991 0.000329 0.000928 -0.225671 10 H 0.037251 -0.006067 -0.000346 -0.000039 0.000041 -0.042136 11 H -0.032283 0.010145 0.002493 0.000014 0.000000 -0.092039 12 C -0.158581 0.039082 0.004795 0.000892 0.003558 0.019940 13 C 0.039082 -0.004452 -0.001286 -0.000101 -0.000242 -0.019949 14 H 0.004795 -0.001286 -0.000002 0.000000 0.000000 0.020990 15 H 0.000892 -0.000101 0.000000 0.000000 0.000000 0.000329 16 H 0.003558 -0.000242 0.000000 0.000000 0.000000 0.000927 7 8 9 10 11 12 1 C -0.125745 -0.000824 0.019940 0.037251 -0.032283 -0.158581 2 C 0.027592 -0.016626 -0.019950 -0.006067 0.010145 0.039082 3 H 0.003912 -0.002494 0.020991 -0.000346 0.002493 0.004795 4 H 0.000202 -0.000172 0.000329 -0.000039 0.000014 0.000892 5 H 0.003262 0.000150 0.000928 0.000041 0.000000 0.003558 6 C 0.404431 0.418920 -0.225671 -0.042136 -0.092039 0.019940 7 H 0.535219 -0.034248 -0.042136 -0.005380 0.004588 0.037251 8 H -0.034248 0.543329 -0.092038 0.004588 -0.003924 -0.032283 9 C -0.042136 -0.092038 6.259237 0.404430 0.418923 -0.083872 10 H -0.005380 0.004588 0.404430 0.535219 -0.034247 -0.125745 11 H 0.004588 -0.003924 0.418923 -0.034247 0.543329 -0.000826 12 C 0.037251 -0.032283 -0.083872 -0.125745 -0.000826 5.589528 13 C -0.006068 0.010145 0.041726 0.027592 -0.016627 0.375087 14 H -0.000346 0.002493 -0.051842 0.003912 -0.002494 0.291805 15 H -0.000039 0.000014 0.018079 0.000202 -0.000172 -0.059228 16 H 0.000041 0.000000 0.018094 0.003262 0.000150 -0.130584 13 14 15 16 1 C 0.039082 0.004795 0.000892 0.003558 2 C -0.004452 -0.001286 -0.000101 -0.000242 3 H -0.001286 -0.000002 0.000000 0.000000 4 H -0.000101 0.000000 0.000000 0.000000 5 H -0.000242 0.000000 0.000000 0.000000 6 C -0.019949 0.020990 0.000329 0.000927 7 H -0.006068 -0.000346 -0.000039 0.000041 8 H 0.010145 0.002493 0.000014 0.000000 9 C 0.041726 -0.051842 0.018079 0.018094 10 H 0.027592 0.003912 0.000202 0.003262 11 H -0.016627 -0.002494 -0.000172 0.000150 12 C 0.375087 0.291805 -0.059228 -0.130584 13 C 5.135359 0.022913 0.389036 0.442802 14 H 0.022913 0.548037 -0.005517 0.004295 15 H 0.389036 -0.005517 0.523294 -0.032662 16 H 0.442802 0.004295 -0.032662 0.525908 Mulliken atomic charges: 1 1 C 0.229177 2 C -0.435014 3 H 0.162247 4 H 0.165872 5 H 0.164450 6 C -0.687165 7 H 0.197464 8 H 0.202969 9 C -0.687168 10 H 0.197464 11 H 0.202970 12 C 0.229182 13 C -0.435016 14 H 0.162247 15 H 0.165872 16 H 0.164450 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391424 2 C -0.104692 6 C -0.286732 9 C -0.286735 12 C 0.391428 13 C -0.104693 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 923.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2902 Z= 0.0000 Tot= 0.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3279 YY= -38.1263 ZZ= -40.9813 XY= 0.0000 XZ= 1.5708 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5161 YY= 1.6855 ZZ= -1.1695 XY= 0.0000 XZ= 1.5708 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.8997 ZZZ= 0.0001 XYY= -0.0002 XXY= 4.7278 XXZ= 0.0000 XZZ= 0.0003 YZZ= -1.0780 YYZ= 0.0000 XYZ= -5.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.8782 YYYY= -130.0385 ZZZZ= -108.6880 XXXY= 0.0010 XXXZ= 41.8271 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.3187 ZZZY= -0.0003 XXYY= -202.7767 XXZZ= -213.6526 YYZZ= -37.5077 XXYZ= -0.0001 YYXZ= -3.0378 ZZXY= 0.0001 N-N= 2.109260133469D+02 E-N=-9.641608600354D+02 KE= 2.330833457414D+02 1|1|UNPC-CHWS-142|FOpt|RB3LYP|6-31+G|C6H10|LKB110|08-Feb-2013|0||# opt freq b3lyp/6-31+g geom=connectivity||anti1_opt_freq_631G||0,1|C,1.940 3739792,-0.3364384354,0.1170464528|C,2.8969234341,0.5931004391,-0.0261 70882|H,2.1353484517,-1.2068419776,0.7475756389|H,3.8624654249,0.50284 38189,0.4634746978|H,2.7470515777,1.4771860134,-0.6427586726|C,0.57575 60821,-0.2857954273,-0.5219961853|H,0.4889018474,0.6051197149,-1.15751 59169|H,0.4467433174,-1.1593294839,-1.1812685917|C,-0.5757411652,-0.28 56384022,0.5220519553|H,-0.4888970826,0.6054770983,1.1572920467|H,-0.4 467179604,-1.1589637507,1.1815992164|C,-1.9403594439,-0.336498594,-0.1 169727863|C,-2.896931366,0.5930577787,0.0259803568|H,-2.1353158798,-1. 2070909313,-0.7472469208|H,-3.8624745607,0.5026341863,-0.4636320164|H, -2.7470776558,1.4773259529,0.6423106075||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-234.5711984|RMSD=3.601e-009|RMSF=3.290e-005|Dipole=0.0000006 ,-0.1141721,0.0000194|Quadrupole=-0.3748435,1.2531521,-0.8783086,0.000 1692,1.1659695,-0.0002964|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 5 minutes 52.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 10:19:33 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Anti1\anti1_opt_freq_631g.chk ------------------- anti1_opt_freq_631G ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9403739792,-0.3364384354,0.1170464528 C,0,2.8969234341,0.5931004391,-0.026170882 H,0,2.1353484517,-1.2068419776,0.7475756389 H,0,3.8624654249,0.5028438189,0.4634746978 H,0,2.7470515777,1.4771860134,-0.6427586726 C,0,0.5757560821,-0.2857954273,-0.5219961853 H,0,0.4889018474,0.6051197149,-1.1575159169 H,0,0.4467433174,-1.1593294839,-1.1812685917 C,0,-0.5757411652,-0.2856384022,0.5220519553 H,0,-0.4888970826,0.6054770983,1.1572920467 H,0,-0.4467179604,-1.1589637507,1.1815992164 C,0,-1.9403594439,-0.336498594,-0.1169727863 C,0,-2.896931366,0.5930577787,0.0259803568 H,0,-2.1353158798,-1.2070909313,-0.7472469208 H,0,-3.8624745607,0.5026341863,-0.4636320164 H,0,-2.7470776558,1.4773259529,0.6423106075 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5077 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0882 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0978 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.102 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5543 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.102 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5077 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3415 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0882 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1104 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.2306 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 115.6572 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.8752 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.6833 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.4411 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 110.1355 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 109.4459 calculate D2E/DX2 analytically ! ! A9 A(1,6,9) 112.6951 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.7211 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.2782 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.373 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.2782 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.373 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.6951 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.721 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.1355 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4458 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 125.2306 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 115.6572 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.1105 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8752 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.6833 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.4412 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.2954 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9055 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.7946 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.4062 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 2.2633 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 119.2914 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -120.0464 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -178.2221 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) -61.1939 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,9) 59.4682 calculate D2E/DX2 analytically ! ! D11 D(1,6,9,10) 61.3912 calculate D2E/DX2 analytically ! ! D12 D(1,6,9,11) -54.5434 calculate D2E/DX2 analytically ! ! D13 D(1,6,9,12) -175.818 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -61.3996 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -177.3342 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 61.3912 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -177.3342 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 66.7312 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -54.5434 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -120.0482 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 59.4668 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 2.2616 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -178.2234 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 119.2897 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -61.1953 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,15) 179.795 calculate D2E/DX2 analytically ! ! D27 D(9,12,13,16) -0.406 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.2954 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) -179.9056 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 1.940374 -0.336438 0.117046 2 6 0 2.896923 0.593100 -0.026171 3 1 0 2.135348 -1.206842 0.747576 4 1 0 3.862465 0.502844 0.463475 5 1 0 2.747052 1.477186 -0.642759 6 6 0 0.575756 -0.285795 -0.521996 7 1 0 0.488902 0.605120 -1.157516 8 1 0 0.446743 -1.159329 -1.181269 9 6 0 -0.575741 -0.285638 0.522052 10 1 0 -0.488897 0.605477 1.157292 11 1 0 -0.446718 -1.158964 1.181599 12 6 0 -1.940359 -0.336499 -0.116973 13 6 0 -2.896931 0.593058 0.025980 14 1 0 -2.135316 -1.207091 -0.747247 15 1 0 -3.862475 0.502634 -0.463632 16 1 0 -2.747078 1.477326 0.642311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341470 0.000000 3 H 1.092330 2.102016 0.000000 4 H 2.125757 1.086356 2.446768 0.000000 5 H 2.125386 1.088232 3.084026 1.848579 0.000000 6 C 1.507688 2.531031 2.211892 3.520733 2.799502 7 H 2.148910 2.660574 3.102155 3.744196 2.474816 8 H 2.143293 3.226243 2.563998 4.139464 3.540145 9 C 2.549009 3.623828 2.872191 4.508083 3.937675 10 H 2.805472 3.586714 3.215437 4.407524 3.804132 11 H 2.740078 3.963379 2.618728 4.674010 4.525233 12 C 3.887783 4.926632 4.256329 5.891875 5.053486 13 C 4.926640 5.794090 5.392975 6.774141 5.751820 14 H 4.256323 5.392965 4.524717 6.353196 5.572591 15 H 5.891883 6.774143 6.353205 7.780374 6.683388 16 H 5.053498 5.751823 5.572605 6.683387 5.642416 6 7 8 9 10 6 C 0.000000 7 H 1.097797 0.000000 8 H 1.101974 1.765113 0.000000 9 C 1.554343 2.178959 2.170279 0.000000 10 H 2.178959 2.512852 3.075521 1.097797 0.000000 11 H 2.170280 3.075522 2.526147 1.101974 1.765112 12 C 2.549010 2.805474 2.740080 1.507688 2.148910 13 C 3.623840 3.586736 3.963391 2.531031 2.660573 14 H 2.872183 3.215423 2.618718 2.211892 3.102155 15 H 4.508095 4.407545 4.674022 3.520733 3.744195 16 H 3.937694 3.804166 4.525250 2.799501 2.474814 11 12 13 14 15 11 H 0.000000 12 C 2.143293 0.000000 13 C 3.226233 1.341470 0.000000 14 H 2.564006 1.092330 2.102017 0.000000 15 H 4.139455 2.125757 1.086356 2.446768 0.000000 16 H 3.540129 2.125386 1.088232 3.084026 1.848579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939911 -0.338405 0.124366 2 6 0 2.897003 0.591145 -0.015107 3 1 0 2.132489 -1.208890 0.755519 4 1 0 3.860682 0.500819 0.478182 5 1 0 2.749474 1.475310 -0.632146 6 6 0 0.577724 -0.287670 -0.519836 7 1 0 0.493285 0.603327 -1.155567 8 1 0 0.451204 -1.161119 -1.179704 9 6 0 -0.577721 -0.287637 0.519842 10 1 0 -0.493278 0.603397 1.155520 11 1 0 -0.451204 -1.161048 1.179762 12 6 0 -1.939908 -0.338406 -0.124355 13 6 0 -2.897008 0.591140 0.015091 14 1 0 -2.132481 -1.208916 -0.755475 15 1 0 -3.860690 0.500786 -0.478188 16 1 0 -2.749485 1.475328 0.632097 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8989082 1.3663506 1.3316540 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9260133469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Anti1\anti1_opt_freq_631g.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873768. SCF Done: E(RB3LYP) = -234.571198370 A.U. after 1 cycles Convg = 0.8046D-09 -V/T = 2.0064 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.44555196D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.38D-15 1.96D-09 XBig12= 7.54D+01 5.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.38D-15 1.96D-09 XBig12= 7.45D+00 7.83D-01. 48 vectors produced by pass 2 Test12= 3.38D-15 1.96D-09 XBig12= 4.19D-02 4.07D-02. 48 vectors produced by pass 3 Test12= 3.38D-15 1.96D-09 XBig12= 5.93D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 3.38D-15 1.96D-09 XBig12= 3.94D-08 2.63D-05. 17 vectors produced by pass 5 Test12= 3.38D-15 1.96D-09 XBig12= 2.27D-11 5.96D-07. 3 vectors produced by pass 6 Test12= 3.38D-15 1.96D-09 XBig12= 5.95D-14 3.71D-08. 1 vectors produced by pass 7 Test12= 3.38D-15 1.96D-09 XBig12= 2.33D-16 4.91D-09. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 73.85 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19670 -10.19669 -10.19155 -10.19144 -10.18280 Alpha occ. eigenvalues -- -10.18279 -0.82011 -0.78116 -0.72183 -0.64168 Alpha occ. eigenvalues -- -0.56453 -0.56000 -0.48710 -0.46524 -0.44059 Alpha occ. eigenvalues -- -0.43923 -0.40050 -0.37533 -0.36927 -0.34784 Alpha occ. eigenvalues -- -0.33848 -0.27053 -0.25659 Alpha virt. eigenvalues -- -0.00275 -0.00005 0.01103 0.02086 0.02833 Alpha virt. eigenvalues -- 0.03187 0.04370 0.05011 0.06901 0.07067 Alpha virt. eigenvalues -- 0.07964 0.08077 0.08421 0.09700 0.10039 Alpha virt. eigenvalues -- 0.11022 0.12043 0.12472 0.14968 0.15083 Alpha virt. eigenvalues -- 0.17260 0.17358 0.18608 0.19635 0.20177 Alpha virt. eigenvalues -- 0.20376 0.21850 0.22365 0.24295 0.24354 Alpha virt. eigenvalues -- 0.25706 0.26975 0.27083 0.28315 0.28939 Alpha virt. eigenvalues -- 0.33275 0.36000 0.37122 0.37556 0.40297 Alpha virt. eigenvalues -- 0.43173 0.62310 0.64163 0.66041 0.67388 Alpha virt. eigenvalues -- 0.67743 0.69371 0.69698 0.73114 0.73858 Alpha virt. eigenvalues -- 0.75643 0.77915 0.79434 0.81832 0.86405 Alpha virt. eigenvalues -- 0.90072 0.93491 0.96645 0.96816 0.99871 Alpha virt. eigenvalues -- 1.02384 1.05501 1.07470 1.08217 1.10536 Alpha virt. eigenvalues -- 1.10640 1.14776 1.17618 1.23411 1.25162 Alpha virt. eigenvalues -- 1.30630 1.34298 1.36982 1.42911 1.65570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.589514 0.375097 0.291806 -0.059229 -0.130582 -0.083869 2 C 0.375097 5.135353 0.022911 0.389036 0.442800 0.041724 3 H 0.291806 0.022911 0.548037 -0.005517 0.004295 -0.051842 4 H -0.059229 0.389036 -0.005517 0.523294 -0.032662 0.018079 5 H -0.130582 0.442800 0.004295 -0.032662 0.525908 0.018094 6 C -0.083869 0.041724 -0.051842 0.018079 0.018094 6.259237 7 H -0.125745 0.027592 0.003912 0.000202 0.003262 0.404431 8 H -0.000824 -0.016626 -0.002494 -0.000172 0.000150 0.418920 9 C 0.019940 -0.019950 0.020991 0.000329 0.000928 -0.225671 10 H 0.037251 -0.006067 -0.000346 -0.000039 0.000041 -0.042136 11 H -0.032283 0.010145 0.002493 0.000014 0.000000 -0.092039 12 C -0.158581 0.039082 0.004795 0.000892 0.003558 0.019940 13 C 0.039082 -0.004452 -0.001286 -0.000101 -0.000242 -0.019949 14 H 0.004795 -0.001286 -0.000002 0.000000 0.000000 0.020990 15 H 0.000892 -0.000101 0.000000 0.000000 0.000000 0.000329 16 H 0.003558 -0.000242 0.000000 0.000000 0.000000 0.000927 7 8 9 10 11 12 1 C -0.125745 -0.000824 0.019940 0.037251 -0.032283 -0.158581 2 C 0.027592 -0.016626 -0.019950 -0.006067 0.010145 0.039082 3 H 0.003912 -0.002494 0.020991 -0.000346 0.002493 0.004795 4 H 0.000202 -0.000172 0.000329 -0.000039 0.000014 0.000892 5 H 0.003262 0.000150 0.000928 0.000041 0.000000 0.003558 6 C 0.404431 0.418920 -0.225671 -0.042136 -0.092039 0.019940 7 H 0.535219 -0.034248 -0.042136 -0.005380 0.004588 0.037251 8 H -0.034248 0.543329 -0.092038 0.004588 -0.003924 -0.032283 9 C -0.042136 -0.092038 6.259237 0.404430 0.418923 -0.083872 10 H -0.005380 0.004588 0.404430 0.535219 -0.034247 -0.125745 11 H 0.004588 -0.003924 0.418923 -0.034247 0.543329 -0.000826 12 C 0.037251 -0.032283 -0.083872 -0.125745 -0.000826 5.589528 13 C -0.006068 0.010145 0.041726 0.027592 -0.016627 0.375087 14 H -0.000346 0.002493 -0.051842 0.003912 -0.002494 0.291805 15 H -0.000039 0.000014 0.018079 0.000202 -0.000172 -0.059228 16 H 0.000041 0.000000 0.018094 0.003262 0.000150 -0.130584 13 14 15 16 1 C 0.039082 0.004795 0.000892 0.003558 2 C -0.004452 -0.001286 -0.000101 -0.000242 3 H -0.001286 -0.000002 0.000000 0.000000 4 H -0.000101 0.000000 0.000000 0.000000 5 H -0.000242 0.000000 0.000000 0.000000 6 C -0.019949 0.020990 0.000329 0.000927 7 H -0.006068 -0.000346 -0.000039 0.000041 8 H 0.010145 0.002493 0.000014 0.000000 9 C 0.041726 -0.051842 0.018079 0.018094 10 H 0.027592 0.003912 0.000202 0.003262 11 H -0.016627 -0.002494 -0.000172 0.000150 12 C 0.375087 0.291805 -0.059228 -0.130584 13 C 5.135359 0.022912 0.389036 0.442802 14 H 0.022912 0.548037 -0.005517 0.004295 15 H 0.389036 -0.005517 0.523294 -0.032662 16 H 0.442802 0.004295 -0.032662 0.525908 Mulliken atomic charges: 1 1 C 0.229177 2 C -0.435014 3 H 0.162247 4 H 0.165872 5 H 0.164450 6 C -0.687165 7 H 0.197464 8 H 0.202969 9 C -0.687168 10 H 0.197464 11 H 0.202970 12 C 0.229182 13 C -0.435016 14 H 0.162247 15 H 0.165872 16 H 0.164450 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391424 2 C -0.104692 6 C -0.286732 9 C -0.286735 12 C 0.391428 13 C -0.104693 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.062800 2 C -0.154142 3 H 0.004063 4 H 0.031446 5 H 0.034898 6 C 0.076327 7 H -0.026303 8 H -0.029090 9 C 0.076327 10 H -0.026303 11 H -0.029090 12 C 0.062800 13 C -0.154142 14 H 0.004063 15 H 0.031446 16 H 0.034898 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066863 2 C -0.087797 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.020934 7 H 0.000000 8 H 0.000000 9 C 0.020934 10 H 0.000000 11 H 0.000000 12 C 0.066863 13 C -0.087798 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 923.8531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2902 Z= 0.0000 Tot= 0.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3279 YY= -38.1263 ZZ= -40.9813 XY= 0.0000 XZ= 1.5708 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5161 YY= 1.6855 ZZ= -1.1695 XY= 0.0000 XZ= 1.5708 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.8997 ZZZ= 0.0001 XYY= -0.0002 XXY= 4.7278 XXZ= 0.0000 XZZ= 0.0003 YZZ= -1.0780 YYZ= 0.0000 XYZ= -5.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.8782 YYYY= -130.0385 ZZZZ= -108.6880 XXXY= 0.0010 XXXZ= 41.8271 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.3187 ZZZY= -0.0003 XXYY= -202.7767 XXZZ= -213.6526 YYZZ= -37.5077 XXYZ= -0.0001 YYXZ= -3.0378 ZZXY= 0.0001 N-N= 2.109260133469D+02 E-N=-9.641608598609D+02 KE= 2.330833457025D+02 Exact polarizability: 96.323 0.000 68.677 1.163 0.000 56.547 Approx polarizability: 113.881 0.000 103.065 0.830 0.000 73.757 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 --- -20.8055 -8.8434 -0.0011 -0.0007 -0.0007 10.0109 Low frequencies --- 72.3096 100.1289 107.3776 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 -- 72.3052 100.1188 106.9892 Red. masses -- 2.9445 1.9490 2.4812 Frc consts -- 0.0091 0.0115 0.0167 IR Inten -- 0.0308 0.0531 0.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.00 -0.07 -0.13 0.03 -0.08 -0.03 2 6 -0.16 0.17 0.04 -0.02 -0.02 0.10 -0.07 0.05 0.12 3 1 0.15 -0.03 -0.11 0.04 -0.25 -0.38 0.07 -0.10 -0.08 4 1 -0.15 0.31 0.03 0.00 -0.14 0.04 -0.11 0.13 0.20 5 1 -0.33 0.20 0.11 -0.06 0.15 0.35 -0.13 0.07 0.17 6 6 -0.01 -0.17 -0.02 -0.03 0.09 -0.04 0.05 -0.16 -0.10 7 1 -0.09 -0.21 -0.06 -0.02 0.15 0.04 0.12 -0.29 -0.30 8 1 0.03 -0.21 0.04 -0.14 0.15 -0.11 0.01 -0.30 0.11 9 6 0.01 -0.17 0.02 0.03 0.09 0.04 0.05 0.16 -0.10 10 1 0.09 -0.21 0.06 0.02 0.15 -0.04 0.12 0.29 -0.30 11 1 -0.03 -0.21 -0.04 0.14 0.15 0.11 0.01 0.30 0.11 12 6 0.00 -0.01 0.04 0.00 -0.07 0.13 0.03 0.08 -0.03 13 6 0.16 0.17 -0.04 0.02 -0.02 -0.10 -0.07 -0.05 0.12 14 1 -0.15 -0.03 0.11 -0.04 -0.25 0.38 0.07 0.10 -0.08 15 1 0.15 0.31 -0.03 0.00 -0.14 -0.04 -0.11 -0.13 0.20 16 1 0.33 0.20 -0.11 0.06 0.15 -0.35 -0.13 -0.07 0.17 4 5 6 A A A Frequencies -- 219.5013 355.6565 422.1470 Red. masses -- 1.9253 2.7006 2.0396 Frc consts -- 0.0547 0.2013 0.2142 IR Inten -- 0.1749 0.2108 0.0216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.06 0.19 0.00 0.00 -0.01 0.10 -0.10 2 6 0.04 -0.03 0.06 0.15 0.06 0.00 0.10 0.01 0.06 3 1 -0.26 0.21 0.30 0.36 -0.12 -0.21 -0.09 0.14 -0.01 4 1 -0.07 -0.02 0.29 0.25 -0.02 -0.20 -0.03 -0.14 0.29 5 1 0.27 -0.15 -0.16 0.02 0.18 0.20 0.39 0.03 0.02 6 6 0.02 0.02 -0.14 0.09 -0.05 0.07 -0.04 -0.08 -0.08 7 1 0.03 0.01 -0.15 0.11 -0.07 0.03 -0.21 -0.18 -0.20 8 1 0.11 0.00 -0.12 0.18 -0.06 0.07 -0.01 -0.20 0.08 9 6 0.02 -0.02 -0.14 -0.09 -0.05 -0.07 0.04 -0.08 0.08 10 1 0.03 -0.01 -0.15 -0.11 -0.07 -0.03 0.21 -0.18 0.20 11 1 0.11 0.00 -0.12 -0.18 -0.06 -0.07 0.01 -0.20 -0.08 12 6 -0.07 -0.09 0.06 -0.19 0.00 0.00 0.01 0.10 0.10 13 6 0.04 0.03 0.06 -0.15 0.06 0.00 -0.10 0.01 -0.06 14 1 -0.26 -0.21 0.30 -0.36 -0.12 0.21 0.09 0.14 0.01 15 1 -0.07 0.02 0.29 -0.25 -0.02 0.20 0.03 -0.14 -0.29 16 1 0.27 0.15 -0.16 -0.02 0.18 -0.20 -0.39 0.03 -0.02 7 8 9 A A A Frequencies -- 448.5338 636.9873 671.0378 Red. masses -- 1.8351 1.4729 1.4864 Frc consts -- 0.2175 0.3521 0.3943 IR Inten -- 1.3234 9.2586 29.1589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.08 0.09 -0.07 -0.06 -0.05 0.05 0.11 2 6 0.10 0.00 0.03 0.02 0.03 0.01 -0.01 -0.02 -0.01 3 1 0.02 0.02 -0.19 0.00 0.09 0.19 0.03 -0.12 -0.15 4 1 0.08 -0.28 0.02 -0.12 0.33 0.35 0.18 -0.22 -0.43 5 1 0.28 0.15 0.20 0.06 -0.15 -0.26 -0.18 0.12 0.23 6 6 -0.09 -0.03 0.04 0.03 0.00 -0.04 0.03 0.01 -0.06 7 1 -0.22 -0.18 -0.15 0.08 0.13 0.13 0.08 -0.05 -0.14 8 1 -0.04 -0.19 0.23 -0.09 0.14 -0.18 0.21 -0.06 0.01 9 6 -0.09 0.03 0.04 -0.03 0.00 0.04 0.03 -0.01 -0.06 10 1 -0.22 0.18 -0.15 -0.08 0.13 -0.13 0.08 0.05 -0.14 11 1 -0.04 0.19 0.23 0.09 0.14 0.18 0.21 0.06 0.01 12 6 -0.02 -0.10 -0.08 -0.09 -0.07 0.06 -0.05 -0.05 0.11 13 6 0.10 0.00 0.03 -0.02 0.03 -0.01 -0.01 0.02 -0.01 14 1 0.02 -0.02 -0.19 0.00 0.09 -0.19 0.03 0.12 -0.15 15 1 0.08 0.28 0.02 0.12 0.33 -0.35 0.18 0.22 -0.43 16 1 0.28 -0.15 0.20 -0.06 -0.15 0.26 -0.18 -0.12 0.23 10 11 12 A A A Frequencies -- 806.0442 943.7276 963.8528 Red. masses -- 1.2293 2.5314 1.7241 Frc consts -- 0.4706 1.3283 0.9437 IR Inten -- 0.2888 0.1611 5.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.09 0.03 -0.07 0.03 0.00 0.05 2 6 0.00 -0.01 0.01 -0.12 -0.02 -0.04 0.05 0.01 0.07 3 1 -0.06 -0.04 0.01 -0.01 0.06 -0.06 -0.14 -0.07 0.01 4 1 -0.01 0.15 0.04 -0.27 -0.40 0.18 0.31 0.16 -0.40 5 1 -0.11 -0.07 -0.04 0.25 0.08 0.02 -0.23 -0.17 -0.14 6 6 0.02 0.08 -0.01 0.18 0.02 0.09 -0.04 -0.01 -0.14 7 1 0.13 -0.20 -0.41 0.16 -0.01 0.05 -0.18 0.03 -0.07 8 1 -0.10 -0.21 0.40 0.21 -0.02 0.13 -0.05 0.00 -0.15 9 6 -0.02 0.08 0.01 0.18 -0.02 0.09 0.04 -0.01 0.14 10 1 -0.13 -0.20 0.41 0.16 0.01 0.05 0.18 0.03 0.07 11 1 0.10 -0.21 -0.40 0.21 0.02 0.13 0.05 0.00 0.15 12 6 -0.03 -0.04 0.01 -0.09 -0.03 -0.07 -0.03 0.00 -0.05 13 6 0.00 -0.01 -0.01 -0.12 0.02 -0.04 -0.05 0.01 -0.07 14 1 0.06 -0.04 -0.01 -0.01 -0.06 -0.06 0.14 -0.07 -0.01 15 1 0.01 0.15 -0.04 -0.27 0.40 0.18 -0.31 0.16 0.40 16 1 0.11 -0.07 0.04 0.25 -0.08 0.02 0.23 -0.17 0.14 13 14 15 A A A Frequencies -- 976.1643 979.4816 992.0396 Red. masses -- 1.3127 1.3771 1.3382 Frc consts -- 0.7370 0.7784 0.7759 IR Inten -- 102.7666 28.6174 8.6544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.02 0.04 0.00 0.00 -0.04 2 6 -0.04 0.07 0.08 0.06 -0.06 -0.07 0.00 -0.02 0.05 3 1 0.10 0.00 -0.02 -0.09 0.02 0.07 -0.22 -0.14 -0.16 4 1 0.14 -0.28 -0.34 -0.06 0.29 0.24 0.08 0.19 -0.08 5 1 0.25 -0.20 -0.37 -0.29 0.23 0.42 -0.15 -0.25 -0.25 6 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.04 0.03 0.09 0.02 7 1 0.06 0.03 0.07 -0.08 0.01 -0.01 -0.19 -0.09 -0.20 8 1 -0.07 0.04 -0.09 0.00 0.01 -0.06 0.17 -0.12 0.26 9 6 -0.01 0.03 -0.01 0.02 -0.01 0.04 0.03 -0.09 0.02 10 1 0.06 -0.03 0.07 0.08 0.01 0.01 -0.19 0.09 -0.20 11 1 -0.07 -0.04 -0.09 0.00 0.01 0.06 0.17 0.12 0.26 12 6 0.01 0.01 -0.01 0.00 0.02 -0.04 0.00 0.00 -0.04 13 6 -0.04 -0.07 0.08 -0.06 -0.06 0.07 0.00 0.02 0.05 14 1 0.10 0.00 -0.02 0.09 0.02 -0.07 -0.22 0.14 -0.16 15 1 0.14 0.28 -0.34 0.06 0.29 -0.24 0.08 -0.19 -0.08 16 1 0.25 0.20 -0.37 0.29 0.23 -0.42 -0.15 0.25 -0.25 16 17 18 A A A Frequencies -- 1031.8781 1038.6201 1042.1546 Red. masses -- 3.5258 1.1229 1.1689 Frc consts -- 2.2119 0.7137 0.7480 IR Inten -- 2.2624 7.4689 23.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.03 -0.04 -0.05 -0.02 0.03 0.07 2 6 0.06 0.02 0.03 -0.01 0.02 0.01 0.01 -0.01 -0.02 3 1 0.07 0.00 0.06 -0.14 0.29 0.46 0.27 -0.27 -0.44 4 1 0.08 0.20 0.01 0.08 -0.20 -0.21 -0.12 0.11 0.24 5 1 -0.02 -0.07 -0.09 -0.03 0.16 0.22 0.13 -0.10 -0.19 6 6 -0.26 0.00 0.20 0.00 0.00 0.00 -0.01 -0.02 -0.01 7 1 -0.33 -0.04 0.15 0.09 -0.01 -0.02 0.03 0.02 0.04 8 1 -0.37 0.01 0.21 -0.10 0.02 -0.01 0.02 0.00 -0.04 9 6 0.26 0.00 -0.20 0.00 0.00 0.00 -0.01 0.02 -0.01 10 1 0.33 -0.04 -0.15 -0.09 -0.01 0.02 0.03 -0.02 0.04 11 1 0.37 0.01 -0.21 0.10 0.02 0.01 0.02 0.00 -0.04 12 6 -0.05 -0.03 0.00 -0.03 -0.04 0.05 -0.02 -0.03 0.07 13 6 -0.06 0.02 -0.03 0.01 0.02 -0.01 0.01 0.01 -0.02 14 1 -0.07 0.00 -0.06 0.14 0.29 -0.46 0.27 0.27 -0.44 15 1 -0.08 0.20 -0.01 -0.08 -0.20 0.21 -0.12 -0.11 0.24 16 1 0.02 -0.07 0.09 0.03 0.16 -0.22 0.13 0.10 -0.19 19 20 21 A A A Frequencies -- 1114.2690 1203.6405 1267.4277 Red. masses -- 1.5019 2.0798 1.4589 Frc consts -- 1.0987 1.7753 1.3807 IR Inten -- 0.0106 3.0892 0.1878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.10 -0.09 0.09 -0.06 -0.07 0.06 -0.05 2 6 0.01 -0.03 0.04 0.06 -0.03 0.04 0.05 -0.02 0.03 3 1 -0.36 0.02 0.01 -0.28 -0.02 -0.16 -0.08 0.02 -0.10 4 1 0.07 0.16 -0.05 0.15 0.23 -0.11 0.11 0.17 -0.07 5 1 -0.22 -0.12 -0.04 -0.26 -0.11 -0.02 -0.14 -0.07 -0.02 6 6 0.05 0.01 0.08 0.07 -0.13 0.03 0.03 -0.06 0.04 7 1 -0.22 -0.01 0.10 0.10 0.08 0.32 0.49 0.01 0.08 8 1 0.43 -0.01 0.03 -0.13 0.08 -0.19 -0.38 0.04 -0.02 9 6 -0.05 0.01 -0.08 0.07 0.13 0.03 -0.03 -0.06 -0.04 10 1 0.22 -0.01 -0.10 0.10 -0.08 0.32 -0.49 0.01 -0.08 11 1 -0.43 -0.01 -0.03 -0.13 -0.08 -0.19 0.38 0.04 0.02 12 6 0.02 0.02 0.10 -0.09 -0.09 -0.06 0.07 0.06 0.05 13 6 -0.01 -0.03 -0.04 0.06 0.03 0.04 -0.05 -0.02 -0.03 14 1 0.36 0.02 -0.01 -0.28 0.02 -0.16 0.08 0.02 0.10 15 1 -0.07 0.16 0.05 0.15 -0.23 -0.11 -0.11 0.17 0.07 16 1 0.22 -0.12 0.04 -0.26 0.11 -0.02 0.14 -0.07 0.02 22 23 24 A A A Frequencies -- 1315.0513 1331.1825 1352.8969 Red. masses -- 1.2357 1.1305 1.2389 Frc consts -- 1.2591 1.1803 1.3360 IR Inten -- 0.1132 0.6964 0.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.05 -0.04 2 6 0.00 -0.02 0.02 0.02 0.01 0.00 -0.01 -0.07 0.04 3 1 0.16 0.10 0.05 -0.06 -0.02 -0.03 0.55 0.27 0.09 4 1 0.01 0.05 0.02 0.05 0.10 -0.02 -0.01 -0.03 0.02 5 1 -0.07 -0.06 -0.02 0.05 0.02 0.00 -0.27 -0.16 -0.02 6 6 -0.08 -0.02 0.03 -0.03 0.05 0.02 0.00 0.02 -0.01 7 1 0.19 0.00 0.02 0.63 -0.03 -0.18 -0.08 0.00 -0.02 8 1 0.62 0.01 -0.15 -0.19 0.00 0.12 0.05 0.00 0.00 9 6 -0.08 0.02 0.03 -0.03 -0.05 0.02 0.00 0.02 0.01 10 1 0.19 0.00 0.02 0.63 0.03 -0.18 0.08 0.00 0.02 11 1 0.62 -0.01 -0.15 -0.19 0.00 0.12 -0.05 0.00 0.00 12 6 0.00 0.00 -0.04 -0.03 0.00 -0.01 0.01 0.05 0.04 13 6 0.00 0.02 0.02 0.02 -0.01 0.00 0.01 -0.07 -0.04 14 1 0.16 -0.10 0.05 -0.06 0.02 -0.03 -0.55 0.27 -0.09 15 1 0.01 -0.05 0.02 0.05 -0.10 -0.02 0.01 -0.03 -0.02 16 1 -0.07 0.06 -0.02 0.05 -0.02 0.00 0.27 -0.16 0.02 25 26 27 A A A Frequencies -- 1356.6471 1382.0165 1486.8247 Red. masses -- 1.2475 1.3224 1.1794 Frc consts -- 1.3527 1.4881 1.5361 IR Inten -- 0.6139 0.7592 2.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 -0.07 -0.04 -0.01 2 6 -0.01 -0.07 0.04 0.01 0.00 0.01 -0.01 -0.02 0.01 3 1 0.52 0.25 0.07 0.05 0.01 0.01 0.18 0.06 0.06 4 1 0.00 -0.03 0.01 0.02 0.07 -0.01 0.15 0.41 -0.19 5 1 -0.26 -0.15 -0.02 0.05 0.00 -0.01 0.38 0.12 0.10 6 6 0.02 0.03 -0.01 -0.12 0.00 -0.01 0.02 0.01 -0.01 7 1 -0.01 -0.01 -0.07 0.45 -0.05 -0.17 -0.07 0.08 0.11 8 1 -0.22 0.01 0.06 0.46 0.03 -0.16 0.05 -0.09 0.13 9 6 0.02 -0.03 -0.01 0.12 0.00 0.01 -0.02 0.01 0.01 10 1 -0.01 0.01 -0.07 -0.45 -0.05 0.17 0.07 0.08 -0.11 11 1 -0.22 -0.01 0.06 -0.46 0.03 0.16 -0.05 -0.09 -0.13 12 6 -0.01 -0.05 -0.03 0.00 -0.01 0.01 0.07 -0.04 0.01 13 6 -0.01 0.07 0.04 -0.01 0.00 -0.01 0.01 -0.02 -0.01 14 1 0.52 -0.25 0.07 -0.05 0.01 -0.01 -0.18 0.06 -0.06 15 1 0.00 0.03 0.01 -0.02 0.07 0.01 -0.15 0.41 0.19 16 1 -0.26 0.15 -0.02 -0.05 0.00 0.01 -0.38 0.12 -0.10 28 29 30 A A A Frequencies -- 1490.4481 1519.8619 1531.3141 Red. masses -- 1.1822 1.1024 1.1012 Frc consts -- 1.5474 1.5004 1.5214 IR Inten -- 0.3688 2.3660 11.7579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.19 0.06 0.05 -0.04 -0.01 0.00 0.01 -0.01 -0.01 4 1 0.15 0.42 -0.20 -0.03 -0.11 0.05 0.02 0.06 -0.02 5 1 0.40 0.13 0.11 -0.10 -0.03 -0.02 0.06 0.01 0.01 6 6 0.03 0.01 -0.01 -0.03 0.00 -0.05 0.02 0.00 0.06 7 1 -0.10 0.04 0.07 0.15 0.30 0.37 -0.10 -0.31 -0.38 8 1 0.04 -0.05 0.07 0.09 -0.30 0.35 -0.06 0.31 -0.37 9 6 0.03 -0.01 -0.01 0.03 0.00 0.05 0.02 0.00 0.06 10 1 -0.10 -0.04 0.07 -0.15 0.30 -0.37 -0.10 0.31 -0.38 11 1 0.04 0.05 0.07 -0.09 -0.30 -0.35 -0.06 -0.31 -0.37 12 6 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 13 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.19 -0.06 0.05 0.04 -0.01 0.00 0.01 0.01 -0.01 15 1 0.15 -0.42 -0.20 0.03 -0.11 -0.05 0.02 -0.06 -0.02 16 1 0.40 -0.13 0.11 0.10 -0.03 0.02 0.06 -0.01 0.01 31 32 33 A A A Frequencies -- 1706.2701 1709.4992 3006.0631 Red. masses -- 4.2780 4.3683 1.0615 Frc consts -- 7.3382 7.5214 5.6515 IR Inten -- 6.9323 26.4868 11.0765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.17 0.00 0.23 0.17 0.00 0.00 0.00 0.00 2 6 0.19 0.17 -0.02 -0.19 -0.17 0.02 0.00 0.00 0.00 3 1 0.26 -0.01 0.13 -0.26 0.01 -0.13 0.00 -0.02 0.01 4 1 0.07 -0.25 0.20 -0.07 0.25 -0.19 0.00 0.00 0.00 5 1 -0.33 0.02 -0.17 0.32 -0.03 0.16 0.00 0.00 0.00 6 6 0.03 0.02 0.00 -0.05 -0.02 -0.01 -0.01 -0.02 -0.04 7 1 -0.09 -0.02 -0.03 0.13 0.02 0.01 0.02 -0.25 0.16 8 1 0.11 0.00 0.02 -0.08 0.01 -0.03 0.07 0.52 0.37 9 6 -0.03 0.02 0.00 -0.05 0.02 -0.01 0.01 -0.02 0.04 10 1 0.09 -0.02 0.03 0.13 -0.02 0.01 -0.02 -0.25 -0.16 11 1 -0.11 0.00 -0.02 -0.08 -0.01 -0.03 -0.07 0.52 -0.37 12 6 0.23 -0.17 0.00 0.23 -0.17 0.00 0.00 0.00 0.00 13 6 -0.19 0.17 0.02 -0.19 0.17 0.02 0.00 0.00 0.00 14 1 -0.26 -0.01 -0.13 -0.26 -0.01 -0.13 0.00 -0.02 -0.01 15 1 -0.07 -0.25 -0.20 -0.07 -0.25 -0.19 0.00 0.00 0.00 16 1 0.33 0.02 0.17 0.32 0.03 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3008.1276 3062.5048 3081.3779 Red. masses -- 1.0686 1.0882 1.0979 Frc consts -- 5.6973 6.0135 6.1418 IR Inten -- 43.2241 11.6398 24.5540 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 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 0.07 -0.05 0.02 -0.10 0.07 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 6 6 -0.01 -0.03 -0.04 0.00 0.05 -0.02 0.00 -0.06 0.02 7 1 0.01 -0.14 0.08 0.05 -0.56 0.39 -0.05 0.52 -0.36 8 1 0.08 0.55 0.40 -0.02 -0.11 -0.10 0.03 0.21 0.18 9 6 -0.01 0.03 -0.04 0.00 -0.05 -0.02 0.00 -0.06 -0.02 10 1 0.01 0.14 0.08 0.05 0.56 0.39 0.05 0.52 0.36 11 1 0.08 -0.55 0.40 -0.02 0.11 -0.10 -0.03 0.21 -0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.01 -0.07 -0.05 -0.02 -0.10 -0.07 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 3133.3367 3134.0927 3154.1954 Red. masses -- 1.0834 1.0838 1.0668 Frc consts -- 6.2672 6.2725 6.2531 IR Inten -- 17.3841 45.7576 9.5186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.01 -0.05 0.03 0.00 0.01 -0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.01 3 1 -0.12 0.54 -0.39 -0.12 0.53 -0.38 0.03 -0.12 0.09 4 1 0.15 -0.02 0.08 0.15 -0.02 0.08 0.36 -0.04 0.19 5 1 -0.01 0.06 -0.05 -0.01 0.07 -0.05 -0.08 0.45 -0.31 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.06 -0.04 -0.01 0.09 -0.06 0.00 0.00 0.00 8 1 0.01 0.02 0.01 0.01 0.05 0.04 0.00 -0.01 0.00 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.06 -0.04 0.01 0.09 0.06 0.00 0.00 0.00 11 1 0.01 -0.02 0.01 -0.01 0.05 -0.04 0.00 0.01 0.00 12 6 0.01 0.05 0.03 -0.01 -0.05 -0.03 0.00 -0.01 -0.01 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.01 14 1 -0.12 -0.54 -0.39 0.12 0.53 0.38 0.03 0.12 0.09 15 1 0.15 0.02 0.08 -0.15 -0.02 -0.08 0.36 0.04 0.19 16 1 -0.01 -0.06 -0.05 0.01 0.07 0.05 -0.08 -0.45 -0.31 40 41 42 A A A Frequencies -- 3154.4309 3239.6696 3239.8156 Red. masses -- 1.0670 1.1141 1.1141 Frc consts -- 6.2554 6.8892 6.8897 IR Inten -- 3.2732 39.7488 12.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 2 6 0.03 0.04 -0.01 -0.05 0.03 -0.04 -0.05 0.03 -0.04 3 1 -0.03 0.13 -0.09 0.01 -0.07 0.05 0.01 -0.07 0.05 4 1 -0.36 0.04 -0.19 0.49 -0.04 0.25 0.49 -0.04 0.25 5 1 0.08 -0.45 0.31 0.05 -0.35 0.24 0.05 -0.35 0.24 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 11 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 13 6 -0.03 0.04 0.01 -0.05 -0.03 -0.04 0.05 0.03 0.04 14 1 0.03 0.13 0.09 0.01 0.07 0.05 -0.01 -0.07 -0.05 15 1 0.36 0.04 0.19 0.49 0.04 0.25 -0.49 -0.04 -0.25 16 1 -0.08 -0.45 -0.31 0.05 0.35 0.24 -0.05 -0.35 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.914261320.847801355.26287 X 0.99999 0.00000 0.00360 Y 0.00000 1.00000 0.00000 Z -0.00360 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61905 0.06557 0.06391 Rotational constants (GHZ): 12.89891 1.36635 1.33165 Zero-point vibrational energy 375556.9 (Joules/Mol) 89.76024 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.03 144.05 153.93 315.81 511.71 (Kelvin) 607.37 645.34 916.48 965.47 1159.72 1357.81 1386.77 1404.48 1409.25 1427.32 1484.64 1494.34 1499.43 1603.18 1731.77 1823.54 1892.06 1915.27 1946.51 1951.91 1988.41 2139.21 2144.42 2186.74 2203.22 2454.94 2459.58 4325.05 4328.02 4406.26 4433.41 4508.17 4509.25 4538.18 4538.52 4661.16 4661.37 Zero-point correction= 0.143042 (Hartree/Particle) Thermal correction to Energy= 0.150325 Thermal correction to Enthalpy= 0.151269 Thermal correction to Gibbs Free Energy= 0.111452 Sum of electronic and zero-point Energies= -234.428156 Sum of electronic and thermal Energies= -234.420873 Sum of electronic and thermal Enthalpies= -234.419929 Sum of electronic and thermal Free Energies= -234.459746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.331 25.163 83.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.018 Vibrational 92.553 19.202 17.655 Vibration 1 0.598 1.967 4.090 Vibration 2 0.604 1.949 3.452 Vibration 3 0.606 1.944 3.323 Vibration 4 0.647 1.811 1.963 Vibration 5 0.731 1.564 1.141 Vibration 6 0.784 1.422 0.885 Vibration 7 0.808 1.364 0.800 Q Log10(Q) Ln(Q) Total Bot 0.544098D-51 -51.264323 -118.040465 Total V=0 0.339089D+15 14.530314 33.457285 Vib (Bot) 0.103912D-63 -63.983335 -147.327074 Vib (Bot) 1 0.285149D+01 0.455072 1.047841 Vib (Bot) 2 0.204980D+01 0.311711 0.717740 Vib (Bot) 3 0.191553D+01 0.282289 0.649995 Vib (Bot) 4 0.901339D+00 -0.045112 -0.103874 Vib (Bot) 5 0.516843D+00 -0.286641 -0.660016 Vib (Bot) 6 0.415260D+00 -0.381680 -0.878850 Vib (Bot) 7 0.382783D+00 -0.417047 -0.960286 Vib (V=0) 0.647592D+02 1.811301 4.170675 Vib (V=0) 1 0.339499D+01 0.530839 1.222302 Vib (V=0) 2 0.260990D+01 0.416623 0.959310 Vib (V=0) 3 0.247971D+01 0.394401 0.908142 Vib (V=0) 4 0.153073D+01 0.184900 0.425747 Vib (V=0) 5 0.121912D+01 0.086045 0.198125 Vib (V=0) 6 0.114995D+01 0.060681 0.139723 Vib (V=0) 7 0.112970D+01 0.052963 0.121953 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.179149D+06 5.253216 12.095976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076807 0.000042158 0.000050578 2 6 -0.000049158 -0.000029010 0.000021659 3 1 -0.000019501 -0.000009968 -0.000009397 4 1 0.000012400 0.000008903 -0.000004465 5 1 0.000014669 0.000003200 -0.000001109 6 6 -0.000068170 -0.000013770 -0.000073639 7 1 0.000005964 -0.000005095 0.000020756 8 1 0.000005146 0.000003592 0.000014025 9 6 0.000068173 -0.000013735 0.000073640 10 1 -0.000005977 -0.000005101 -0.000020720 11 1 -0.000005140 0.000003620 -0.000014117 12 6 -0.000076813 0.000041956 -0.000050407 13 6 0.000049165 -0.000028983 -0.000021677 14 1 0.000019483 -0.000009931 0.000009389 15 1 -0.000012374 0.000008943 0.000004396 16 1 -0.000014674 0.000003222 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076813 RMS 0.000032902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046291 RMS 0.000013666 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 --- 0.00215 0.00229 0.00265 0.02008 0.02013 Eigenvalues --- 0.03128 0.03132 0.04041 0.04163 0.04216 Eigenvalues --- 0.04542 0.04552 0.04662 0.07903 0.08233 Eigenvalues --- 0.10537 0.11037 0.11070 0.11785 0.11985 Eigenvalues --- 0.12814 0.13642 0.14295 0.16310 0.17292 Eigenvalues --- 0.18151 0.21238 0.27165 0.30972 0.31686 Eigenvalues --- 0.32509 0.33012 0.33567 0.33840 0.34938 Eigenvalues --- 0.34952 0.36024 0.36031 0.36391 0.36402 Eigenvalues --- 0.62862 0.62979 Angle between quadratic step and forces= 49.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017508 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53501 -0.00003 0.00000 -0.00007 -0.00007 2.53494 R2 2.06420 0.00000 0.00000 -0.00001 -0.00001 2.06419 R3 2.84912 0.00005 0.00000 0.00022 0.00022 2.84933 R4 2.05292 0.00001 0.00000 0.00002 0.00002 2.05294 R5 2.05646 0.00000 0.00000 0.00002 0.00002 2.05648 R6 2.07454 -0.00002 0.00000 -0.00006 -0.00006 2.07448 R7 2.08243 -0.00001 0.00000 -0.00006 -0.00006 2.08237 R8 2.93728 -0.00001 0.00000 -0.00003 -0.00003 2.93725 R9 2.07454 -0.00002 0.00000 -0.00006 -0.00006 2.07448 R10 2.08243 -0.00001 0.00000 -0.00006 -0.00006 2.08237 R11 2.84912 0.00005 0.00000 0.00022 0.00022 2.84933 R12 2.53501 -0.00003 0.00000 -0.00007 -0.00007 2.53494 R13 2.06420 0.00000 0.00000 -0.00001 -0.00001 2.06419 R14 2.05292 0.00001 0.00000 0.00002 0.00002 2.05294 R15 2.05646 0.00000 0.00000 0.00002 0.00002 2.05648 A1 2.07887 0.00002 0.00000 0.00021 0.00021 2.07908 A2 2.18569 0.00000 0.00000 -0.00001 -0.00001 2.18568 A3 2.01860 -0.00002 0.00000 -0.00021 -0.00021 2.01839 A4 2.12712 0.00001 0.00000 0.00014 0.00014 2.12726 A5 2.12377 0.00001 0.00000 0.00005 0.00005 2.12382 A6 2.03228 -0.00002 0.00000 -0.00019 -0.00019 2.03210 A7 1.92223 0.00000 0.00000 -0.00005 -0.00005 1.92217 A8 1.91019 0.00001 0.00000 -0.00002 -0.00002 1.91017 A9 1.96690 -0.00002 0.00000 -0.00016 -0.00016 1.96674 A10 1.86263 0.00000 0.00000 0.00019 0.00019 1.86282 A11 1.90726 0.00000 0.00000 -0.00002 -0.00002 1.90725 A12 1.89147 0.00001 0.00000 0.00008 0.00008 1.89155 A13 1.90726 0.00000 0.00000 -0.00002 -0.00002 1.90725 A14 1.89147 0.00001 0.00000 0.00008 0.00008 1.89155 A15 1.96690 -0.00002 0.00000 -0.00016 -0.00016 1.96674 A16 1.86263 0.00000 0.00000 0.00019 0.00019 1.86282 A17 1.92223 0.00000 0.00000 -0.00005 -0.00005 1.92217 A18 1.91019 0.00001 0.00000 -0.00002 -0.00002 1.91017 A19 2.18569 0.00000 0.00000 -0.00001 -0.00001 2.18568 A20 2.01860 -0.00002 0.00000 -0.00021 -0.00021 2.01839 A21 2.07887 0.00002 0.00000 0.00021 0.00021 2.07908 A22 2.12712 0.00001 0.00000 0.00014 0.00013 2.12726 A23 2.12377 0.00001 0.00000 0.00005 0.00005 2.12382 A24 2.03228 -0.00002 0.00000 -0.00019 -0.00019 2.03210 D1 0.00516 0.00000 0.00000 0.00002 0.00002 0.00517 D2 -3.13994 -0.00001 0.00000 -0.00030 -0.00030 -3.14024 D3 3.13801 0.00001 0.00000 0.00029 0.00029 3.13829 D4 -0.00709 0.00000 0.00000 -0.00003 -0.00003 -0.00712 D5 0.03950 -0.00001 0.00000 -0.00025 -0.00025 0.03925 D6 2.08203 0.00000 0.00000 -0.00007 -0.00007 2.08196 D7 -2.09521 0.00000 0.00000 -0.00008 -0.00008 -2.09529 D8 -3.11056 0.00000 0.00000 0.00001 0.00001 -3.11055 D9 -1.06804 0.00001 0.00000 0.00020 0.00020 -1.06784 D10 1.03792 0.00001 0.00000 0.00018 0.00018 1.03810 D11 1.07148 0.00000 0.00000 -0.00013 -0.00013 1.07135 D12 -0.95196 -0.00001 0.00000 -0.00039 -0.00039 -0.95235 D13 -3.06860 -0.00001 0.00000 -0.00032 -0.00032 -3.06892 D14 -1.07163 0.00001 0.00000 0.00006 0.00006 -1.07157 D15 -3.09507 0.00000 0.00000 -0.00020 -0.00020 -3.09527 D16 1.07148 0.00000 0.00000 -0.00013 -0.00013 1.07135 D17 -3.09507 0.00000 0.00000 -0.00020 -0.00020 -3.09527 D18 1.16468 -0.00001 0.00000 -0.00046 -0.00046 1.16422 D19 -0.95196 -0.00001 0.00000 -0.00039 -0.00039 -0.95235 D20 -2.09524 0.00000 0.00000 -0.00006 -0.00006 -2.09529 D21 1.03789 0.00001 0.00000 0.00020 0.00020 1.03809 D22 0.03947 -0.00001 0.00000 -0.00023 -0.00023 0.03924 D23 -3.11059 0.00000 0.00000 0.00003 0.00003 -3.11056 D24 2.08200 0.00000 0.00000 -0.00004 -0.00004 2.08196 D25 -1.06806 0.00001 0.00000 0.00022 0.00022 -1.06784 D26 3.13801 0.00001 0.00000 0.00028 0.00028 3.13829 D27 -0.00709 0.00000 0.00000 -0.00004 -0.00004 -0.00712 D28 0.00516 0.00000 0.00000 0.00002 0.00002 0.00517 D29 -3.13994 -0.00001 0.00000 -0.00030 -0.00030 -3.14024 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-5.051719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5077 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0864 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0882 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0978 -DE/DX = 0.0 ! ! R7 R(6,8) 1.102 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5543 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0978 -DE/DX = 0.0 ! ! R10 R(9,11) 1.102 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3415 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0923 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0864 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1104 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2306 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.6572 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8752 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6833 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4411 -DE/DX = 0.0 ! ! A7 A(1,6,7) 110.1355 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4459 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6951 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7211 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2782 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.373 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2782 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.373 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6951 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.721 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.1355 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4458 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2306 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.6572 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.1105 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8752 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6833 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4412 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.2954 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9055 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.7946 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.4062 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 2.2633 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 119.2914 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -120.0464 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -178.2221 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -61.1939 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 59.4682 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 61.3912 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -54.5434 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -175.818 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -61.3996 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.3342 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.3912 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.3342 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7312 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.5434 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -120.0482 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 59.4668 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 2.2616 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -178.2234 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 119.2897 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -61.1953 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.795 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.406 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2954 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-142|Freq|RB3LYP|6-31+G|C6H10|LKB110|08-Feb-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq||anti1_o pt_freq_631G||0,1|C,1.9403739792,-0.3364384354,0.1170464528|C,2.896923 4341,0.5931004391,-0.026170882|H,2.1353484517,-1.2068419776,0.74757563 89|H,3.8624654249,0.5028438189,0.4634746978|H,2.7470515777,1.477186013 4,-0.6427586726|C,0.5757560821,-0.2857954273,-0.5219961853|H,0.4889018 474,0.6051197149,-1.1575159169|H,0.4467433174,-1.1593294839,-1.1812685 917|C,-0.5757411652,-0.2856384022,0.5220519553|H,-0.4888970826,0.60547 70983,1.1572920467|H,-0.4467179604,-1.1589637507,1.1815992164|C,-1.940 3594439,-0.336498594,-0.1169727863|C,-2.896931366,0.5930577787,0.02598 03568|H,-2.1353158798,-1.2070909313,-0.7472469208|H,-3.8624745607,0.50 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 10:26:22 2013.