Entering Link 1 = C:\G09W\l1.exe PID= 4112. 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 05-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF4_631G.chk -------------------------------------- # opt b3lyp/6-31g(d) 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=1,11=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=1,11=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; --------------- Conformer4_631G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.95603 -0.21932 -0.14617 H 3.87269 0.27375 -0.40842 H 2.97449 -1.2938 -0.15231 C 1.8701 0.45439 0.16872 H 1.89044 1.53112 0.1637 C 0.54371 -0.16871 0.52791 H 0.649 -1.24557 0.60511 H 0.20947 0.20054 1.49246 C -0.54371 0.16871 -0.52791 H -0.649 1.24557 -0.60511 H -0.20947 -0.20054 -1.49246 C -1.8701 -0.45439 -0.16872 H -1.89044 -1.53112 -0.1637 C -2.95603 0.21932 0.14617 H -3.87269 -0.27375 0.40842 H -2.97449 1.2938 0.15231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0847 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0847 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3091 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8653 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6751 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8114 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5055 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9727 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9812 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3473 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.718 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.3961 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3389 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3961 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3389 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3473 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.718 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9727 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9812 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5055 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8114 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6751 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8653 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3091 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1642 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.0853 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9963 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.0826 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.81 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2794 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6175 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2285 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.7591 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.344 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2372 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9314 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8314 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2372 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8314 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9314 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.344 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6175 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2285 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.81 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7591 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2794 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.0853 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0826 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1642 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9963 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 2.956029 -0.219319 -0.146173 2 1 0 3.872686 0.273748 -0.408416 3 1 0 2.974494 -1.293799 -0.152314 4 6 0 1.870102 0.454387 0.168722 5 1 0 1.890436 1.531122 0.163696 6 6 0 0.543706 -0.168713 0.527910 7 1 0 0.649004 -1.245575 0.605109 8 1 0 0.209475 0.200540 1.492464 9 6 0 -0.543706 0.168713 -0.527910 10 1 0 -0.649004 1.245575 -0.605109 11 1 0 -0.209475 -0.200540 -1.492464 12 6 0 -1.870102 -0.454387 -0.168722 13 1 0 -1.890436 -1.531122 -0.163696 14 6 0 -2.956029 0.219319 0.146173 15 1 0 -3.872686 -0.273748 0.408416 16 1 0 -2.974494 1.293799 0.152314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074656 1.824703 0.000000 4 C 1.316160 2.091904 2.092582 0.000000 5 H 2.072571 2.416116 3.042240 1.076939 0.000000 6 C 2.505245 3.486343 2.763558 1.508839 2.199039 7 H 2.634386 3.705091 2.446205 2.138080 3.073442 8 H 3.225674 4.127689 3.547348 2.138788 2.522242 9 C 3.541813 4.419257 3.828543 2.528513 2.873939 10 H 3.918265 4.629127 4.447829 2.751488 2.668587 11 H 3.439952 4.250194 3.623379 2.741005 3.186086 12 C 4.831905 5.793725 4.916807 3.863789 4.265489 13 H 5.020892 6.044090 4.870729 4.265489 4.876425 14 C 5.935512 6.851415 6.127783 4.831905 5.020892 15 H 6.851415 7.807545 6.945416 5.793725 6.044090 16 H 6.127783 6.945416 6.494530 4.916807 4.870729 6 7 8 9 10 6 C 0.000000 7 H 1.084748 0.000000 8 H 1.085552 1.752665 0.000000 9 C 1.552764 2.169447 2.156434 0.000000 10 H 2.169447 3.058640 2.495776 1.084748 0.000000 11 H 2.156434 2.495776 3.040753 1.085552 1.752665 12 C 2.528513 2.751488 2.741005 1.508839 2.138080 13 H 2.873939 2.668587 3.186086 2.199039 3.073442 14 C 3.541813 3.918265 3.439952 2.505245 2.634386 15 H 4.419257 4.629127 4.250194 3.486343 3.705091 16 H 3.828543 4.447829 3.623379 2.763558 2.446205 11 12 13 14 15 11 H 0.000000 12 C 2.138788 0.000000 13 H 2.522242 1.076939 0.000000 14 C 3.225674 1.316160 2.072571 0.000000 15 H 4.127689 2.091904 2.416116 1.073381 0.000000 16 H 3.547348 2.092582 3.042240 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956029 -0.219319 -0.146173 2 1 0 3.872686 0.273748 -0.408416 3 1 0 2.974494 -1.293799 -0.152314 4 6 0 1.870102 0.454387 0.168722 5 1 0 1.890436 1.531122 0.163696 6 6 0 0.543706 -0.168713 0.527910 7 1 0 0.649004 -1.245575 0.605109 8 1 0 0.209475 0.200540 1.492464 9 6 0 -0.543706 0.168713 -0.527910 10 1 0 -0.649004 1.245575 -0.605109 11 1 0 -0.209475 -0.200540 -1.492464 12 6 0 -1.870102 -0.454387 -0.168722 13 1 0 -1.890436 -1.531122 -0.163696 14 6 0 -2.956029 0.219319 0.146173 15 1 0 -3.872686 -0.273748 0.408416 16 1 0 -2.974494 1.293799 0.152314 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9005571 1.3640738 1.3468761 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1018338607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548007 A.U. after 13 cycles Convg = 0.2458D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18342 -10.18324 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81018 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47885 -0.46002 -0.44105 Alpha occ. eigenvalues -- -0.40210 -0.40156 -0.38037 -0.35150 -0.34128 Alpha occ. eigenvalues -- -0.32616 -0.26175 -0.24778 Alpha virt. eigenvalues -- 0.02330 0.03338 0.11077 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16313 0.19169 0.19235 Alpha virt. eigenvalues -- 0.19682 0.20899 0.24099 0.29674 0.31581 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48665 0.50984 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58117 0.60412 0.60610 Alpha virt. eigenvalues -- 0.65288 0.67156 0.68469 0.69644 0.70104 Alpha virt. eigenvalues -- 0.75214 0.76907 0.79554 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90951 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94561 0.96762 0.97901 1.00200 1.11374 Alpha virt. eigenvalues -- 1.18445 1.19747 1.31253 1.32499 1.34815 Alpha virt. eigenvalues -- 1.37438 1.47139 1.49151 1.60023 1.61914 Alpha virt. eigenvalues -- 1.68267 1.71865 1.75978 1.84561 1.91064 Alpha virt. eigenvalues -- 1.92671 1.95295 2.00606 2.00713 2.02949 Alpha virt. eigenvalues -- 2.10827 2.14557 2.21390 2.25224 2.26400 Alpha virt. eigenvalues -- 2.37035 2.38051 2.43401 2.47896 2.51586 Alpha virt. eigenvalues -- 2.61167 2.64084 2.79169 2.80638 2.87310 Alpha virt. eigenvalues -- 2.94871 4.11926 4.14383 4.19010 4.33379 Alpha virt. eigenvalues -- 4.40027 4.51781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993754 0.366699 0.370520 0.696097 -0.049092 -0.032584 2 H 0.366699 0.570549 -0.045748 -0.024938 -0.008987 0.005339 3 H 0.370520 -0.045748 0.575947 -0.035494 0.006651 -0.013607 4 C 0.696097 -0.024938 -0.035494 4.758320 0.368938 0.389226 5 H -0.049092 -0.008987 0.006651 0.368938 0.610587 -0.057381 6 C -0.032584 0.005339 -0.013607 0.389226 -0.057381 5.051661 7 H -0.007222 0.000047 0.007237 -0.037331 0.005550 0.369321 8 H 0.001496 -0.000224 0.000174 -0.031310 -0.002386 0.364677 9 C -0.002442 -0.000113 0.000233 -0.043195 -0.001887 0.355139 10 H 0.000078 0.000005 0.000025 -0.002161 0.003953 -0.038323 11 H 0.002035 -0.000066 0.000101 0.000363 -0.000183 -0.043142 12 C -0.000024 0.000002 -0.000013 0.004248 0.000007 -0.043195 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001887 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002442 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C -0.007222 0.001496 -0.002442 0.000078 0.002035 -0.000024 2 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 3 H 0.007237 0.000174 0.000233 0.000025 0.000101 -0.000013 4 C -0.037331 -0.031310 -0.043195 -0.002161 0.000363 0.004248 5 H 0.005550 -0.002386 -0.001887 0.003953 -0.000183 0.000007 6 C 0.369321 0.364677 0.355139 -0.038323 -0.043142 -0.043195 7 H 0.594878 -0.035778 -0.038323 0.005542 -0.004717 -0.002161 8 H -0.035778 0.592132 -0.043142 -0.004717 0.006386 0.000363 9 C -0.038323 -0.043142 5.051661 0.369321 0.364677 0.389226 10 H 0.005542 -0.004717 0.369321 0.594878 -0.035778 -0.037331 11 H -0.004717 0.006386 0.364677 -0.035778 0.592132 -0.031310 12 C -0.002161 0.000363 0.389226 -0.037331 -0.031310 4.758320 13 H 0.003953 -0.000183 -0.057381 0.005550 -0.002386 0.368938 14 C 0.000078 0.002035 -0.032584 -0.007222 0.001496 0.696097 15 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024938 16 H 0.000025 0.000101 -0.013607 0.007237 0.000174 -0.035494 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001887 -0.002442 -0.000113 0.000233 7 H 0.003953 0.000078 0.000005 0.000025 8 H -0.000183 0.002035 -0.000066 0.000101 9 C -0.057381 -0.032584 0.005339 -0.013607 10 H 0.005550 -0.007222 0.000047 0.007237 11 H -0.002386 0.001496 -0.000224 0.000174 12 C 0.368938 0.696097 -0.024938 -0.035494 13 H 0.610587 -0.049092 -0.008987 0.006651 14 C -0.049092 4.993754 0.366699 0.370520 15 H -0.008987 0.366699 0.570549 -0.045748 16 H 0.006651 0.370520 -0.045748 0.575947 Mulliken atomic charges: 1 1 C -0.339314 2 H 0.137435 3 H 0.133972 4 C -0.042734 5 H 0.124225 6 C -0.302922 7 H 0.138895 8 H 0.150443 9 C -0.302922 10 H 0.138895 11 H 0.150443 12 C -0.042734 13 H 0.124225 14 C -0.339314 15 H 0.137435 16 H 0.133972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067908 4 C 0.081491 6 C -0.013583 9 C -0.013583 12 C 0.081491 14 C -0.067908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.0708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4343 YY= -35.6259 ZZ= -40.3337 XY= 0.1184 XZ= -1.2096 YZ= 0.2561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3030 YY= 2.5054 ZZ= -2.2024 XY= 0.1184 XZ= -1.2096 YZ= 0.2561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.7979 YYYY= -98.7726 ZZZZ= -86.3760 XXXY= 6.2719 XXXZ= -27.8679 YYYX= -0.9309 YYYZ= 0.2171 ZZZX= 0.0779 ZZZY= 1.1492 XXYY= -182.6104 XXZZ= -209.6241 YYZZ= -33.1644 XXYZ= -1.1990 YYXZ= -0.2624 ZZXY= 0.1660 N-N= 2.131018338607D+02 E-N=-9.684043301735D+02 KE= 2.325014843871D+02 Symmetry AG KE= 1.178148747373D+02 Symmetry AU KE= 1.146866096498D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.010339659 -0.004741069 -0.002953328 2 1 0.008666727 0.004415055 -0.002536107 3 1 0.000125306 -0.010009747 0.000043251 4 6 -0.018974623 -0.001552654 0.007188783 5 1 0.000418797 0.010238182 -0.000333036 6 6 0.003598240 0.008445249 -0.012505627 7 1 0.001001090 -0.008119182 0.001407708 8 1 -0.002834678 0.002128134 0.007755857 9 6 -0.003598240 -0.008445249 0.012505627 10 1 -0.001001090 0.008119182 -0.001407708 11 1 0.002834678 -0.002128134 -0.007755857 12 6 0.018974623 0.001552654 -0.007188783 13 1 -0.000418797 -0.010238182 0.000333036 14 6 -0.010339659 0.004741069 0.002953328 15 1 -0.008666727 -0.004415055 0.002536107 16 1 -0.000125306 0.010009747 -0.000043251 ------------------------------------------------------------------- Cartesian Forces: Max 0.018974623 RMS 0.007190483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022380088 RMS 0.005331422 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 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27417 0.31467 0.31467 Eigenvalues --- 0.35332 0.35332 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62898 0.62898 RFO step: Lambda=-4.26574490D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02366859 RMS(Int)= 0.00008778 Iteration 2 RMS(Cart)= 0.00009006 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001747 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R2 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 R3 2.48718 0.02238 0.00000 0.03534 0.03534 2.52252 R4 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R5 2.85129 -0.00051 0.00000 -0.00158 -0.00158 2.84971 R6 2.04988 0.00826 0.00000 0.02303 0.02303 2.07291 R7 2.05140 0.00849 0.00000 0.02374 0.02374 2.07513 R8 2.93430 0.00014 0.00000 0.00049 0.00049 2.93479 R9 2.04988 0.00826 0.00000 0.02303 0.02303 2.07291 R10 2.05140 0.00849 0.00000 0.02374 0.02374 2.07513 R11 2.85129 -0.00051 0.00000 -0.00158 -0.00158 2.84971 R12 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R13 2.48718 0.02238 0.00000 0.03534 0.03534 2.52252 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03081 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A2 2.12695 0.00036 0.00000 0.00216 0.00216 2.12911 A3 2.12625 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A4 2.08872 -0.00108 0.00000 -0.00532 -0.00532 2.08340 A5 2.17837 0.00156 0.00000 0.00696 0.00696 2.18533 A6 2.01595 -0.00048 0.00000 -0.00169 -0.00169 2.01426 A7 1.91939 -0.00121 0.00000 -0.00436 -0.00443 1.91495 A8 1.91953 -0.00056 0.00000 -0.00069 -0.00070 1.91883 A9 1.94338 0.00304 0.00000 0.01632 0.01628 1.95966 A10 1.88003 -0.00007 0.00000 -0.00965 -0.00967 1.87036 A11 1.90932 -0.00023 0.00000 0.00246 0.00244 1.91176 A12 1.89087 -0.00106 0.00000 -0.00491 -0.00493 1.88594 A13 1.90932 -0.00023 0.00000 0.00246 0.00244 1.91176 A14 1.89087 -0.00106 0.00000 -0.00491 -0.00493 1.88594 A15 1.94338 0.00304 0.00000 0.01632 0.01628 1.95966 A16 1.88003 -0.00007 0.00000 -0.00965 -0.00967 1.87036 A17 1.91939 -0.00121 0.00000 -0.00436 -0.00443 1.91495 A18 1.91953 -0.00056 0.00000 -0.00069 -0.00070 1.91883 A19 2.01595 -0.00048 0.00000 -0.00169 -0.00169 2.01426 A20 2.17837 0.00156 0.00000 0.00696 0.00696 2.18533 A21 2.08872 -0.00108 0.00000 -0.00532 -0.00532 2.08340 A22 2.12695 0.00036 0.00000 0.00216 0.00216 2.12911 A23 2.12625 -0.00025 0.00000 -0.00153 -0.00153 2.12473 A24 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 D1 0.00287 -0.00002 0.00000 0.00018 0.00018 0.00305 D2 3.12563 -0.00008 0.00000 -0.00301 -0.00301 3.12262 D3 3.14153 -0.00004 0.00000 -0.00035 -0.00035 3.14118 D4 -0.01889 -0.00010 0.00000 -0.00355 -0.00354 -0.02244 D5 0.11886 0.00061 0.00000 -0.00063 -0.00064 0.11822 D6 2.18654 -0.00056 0.00000 -0.01556 -0.01556 2.17097 D7 -2.00045 -0.00030 0.00000 -0.01162 -0.01161 -2.01206 D8 -3.04086 0.00054 0.00000 -0.00375 -0.00376 -3.04462 D9 -0.97318 -0.00063 0.00000 -0.01868 -0.01869 -0.99187 D10 1.12301 -0.00037 0.00000 -0.01474 -0.01473 1.10829 D11 -1.01643 0.00032 0.00000 0.00688 0.00692 -1.00951 D12 1.02855 -0.00050 0.00000 -0.00608 -0.00605 1.02250 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09661 -0.00082 0.00000 -0.01296 -0.01298 -1.10959 D16 1.01643 -0.00032 0.00000 -0.00688 -0.00692 1.00951 D17 1.09661 0.00082 0.00000 0.01296 0.01298 1.10959 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.02855 0.00050 0.00000 0.00608 0.00605 -1.02250 D20 -1.12301 0.00037 0.00000 0.01474 0.01473 -1.10829 D21 2.00045 0.00030 0.00000 0.01162 0.01161 2.01206 D22 3.04086 -0.00054 0.00000 0.00375 0.00376 3.04462 D23 -0.11886 -0.00061 0.00000 0.00063 0.00064 -0.11822 D24 0.97318 0.00063 0.00000 0.01868 0.01869 0.99187 D25 -2.18654 0.00056 0.00000 0.01556 0.01556 -2.17097 D26 -3.12563 0.00008 0.00000 0.00301 0.00301 -3.12262 D27 0.01889 0.00010 0.00000 0.00355 0.00354 0.02244 D28 -0.00287 0.00002 0.00000 -0.00018 -0.00018 -0.00305 D29 -3.14153 0.00004 0.00000 0.00035 0.00035 -3.14118 Item Value Threshold Converged? Maximum Force 0.022380 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078512 0.001800 NO RMS Displacement 0.023634 0.001200 NO Predicted change in Energy=-2.159899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986506 -0.224393 -0.145169 2 1 0 3.914233 0.278392 -0.408883 3 1 0 3.010896 -1.313062 -0.146951 4 6 0 1.879371 0.452650 0.167435 5 1 0 1.898408 1.544112 0.157227 6 6 0 0.551168 -0.168051 0.520524 7 1 0 0.660831 -1.256580 0.600181 8 1 0 0.216167 0.196489 1.500695 9 6 0 -0.551168 0.168051 -0.520524 10 1 0 -0.660831 1.256580 -0.600181 11 1 0 -0.216167 -0.196489 -1.500695 12 6 0 -1.879371 -0.452650 -0.167435 13 1 0 -1.898408 -1.544112 -0.157227 14 6 0 -2.986506 0.224393 0.145169 15 1 0 -3.914233 -0.278392 0.408883 16 1 0 -3.010896 1.313062 0.146951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087665 0.000000 3 H 1.088943 1.848607 0.000000 4 C 1.334862 2.122067 2.120595 0.000000 5 H 2.098335 2.446646 3.081168 1.091676 0.000000 6 C 2.525310 3.517572 2.794071 1.508001 2.208742 7 H 2.651362 3.736171 2.466618 2.143263 3.093813 8 H 3.249737 4.162798 3.578267 2.146963 2.539868 9 C 3.579112 4.468159 3.875765 2.542008 2.890210 10 H 3.962750 4.682377 4.504449 2.772754 2.684408 11 H 3.477836 4.298577 3.673322 2.755961 3.201534 12 C 4.871279 5.844533 4.965425 3.880703 4.285333 13 H 5.060058 6.096855 4.914749 4.285333 4.904265 14 C 5.996881 6.923156 6.198220 4.871279 5.060058 15 H 6.923156 7.890730 7.024024 5.844533 6.096855 16 H 6.198220 7.024024 6.576085 4.965425 4.914749 6 7 8 9 10 6 C 0.000000 7 H 1.096935 0.000000 8 H 1.098113 1.766369 0.000000 9 C 1.553026 2.180480 2.162160 0.000000 10 H 2.180480 3.082796 2.511294 1.096935 0.000000 11 H 2.162160 2.511294 3.057726 1.098113 1.766369 12 C 2.542008 2.772754 2.755961 1.508001 2.143263 13 H 2.890210 2.684408 3.201534 2.208742 3.093813 14 C 3.579112 3.962750 3.477836 2.525310 2.651362 15 H 4.468159 4.682377 4.298577 3.517572 3.736171 16 H 3.875765 4.504449 3.673322 2.794071 2.466618 11 12 13 14 15 11 H 0.000000 12 C 2.146963 0.000000 13 H 2.539868 1.091676 0.000000 14 C 3.249737 1.334862 2.098335 0.000000 15 H 4.162798 2.122067 2.446646 1.087665 0.000000 16 H 3.578267 2.120595 3.081168 1.088943 1.848607 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986506 -0.224393 -0.145169 2 1 0 3.914233 0.278392 -0.408883 3 1 0 3.010896 -1.313062 -0.146951 4 6 0 1.879371 0.452650 0.167435 5 1 0 1.898408 1.544112 0.157227 6 6 0 0.551168 -0.168051 0.520524 7 1 0 0.660831 -1.256580 0.600181 8 1 0 0.216167 0.196489 1.500695 9 6 0 -0.551168 0.168051 -0.520524 10 1 0 -0.660831 1.256580 -0.600181 11 1 0 -0.216167 -0.196489 -1.500695 12 6 0 -1.879371 -0.452650 -0.167435 13 1 0 -1.898408 -1.544112 -0.157227 14 6 0 -2.986506 0.224393 0.145169 15 1 0 -3.914233 -0.278392 0.408883 16 1 0 -3.010896 1.313062 0.146951 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8593682 1.3409415 1.3228540 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4206709309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611611448 A.U. after 11 cycles Convg = 0.1956D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000548239 0.000958773 0.000247312 2 1 -0.000529989 0.000031955 0.000320374 3 1 -0.000348903 0.000287118 0.000042420 4 6 -0.000942328 -0.001776303 0.000350781 5 1 0.000665349 -0.000005203 -0.000376349 6 6 0.001027734 0.001711427 -0.002972494 7 1 -0.000189294 -0.000440027 0.000371852 8 1 0.000043015 -0.000275678 0.000767093 9 6 -0.001027734 -0.001711427 0.002972494 10 1 0.000189294 0.000440027 -0.000371852 11 1 -0.000043015 0.000275678 -0.000767093 12 6 0.000942328 0.001776303 -0.000350781 13 1 -0.000665349 0.000005203 0.000376349 14 6 0.000548239 -0.000958773 -0.000247312 15 1 0.000529989 -0.000031955 -0.000320374 16 1 0.000348903 -0.000287118 -0.000042420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972494 RMS 0.000923695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973225 RMS 0.000580993 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= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3693D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27326 0.30871 0.31467 Eigenvalues --- 0.34862 0.35332 0.35394 0.35427 0.36367 Eigenvalues --- 0.36371 0.36648 0.36698 0.36806 0.37727 Eigenvalues --- 0.62898 0.67094 RFO step: Lambda=-9.83582466D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01835. Iteration 1 RMS(Cart)= 0.00883293 RMS(Int)= 0.00003390 Iteration 2 RMS(Cart)= 0.00004633 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R2 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R6 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07460 R7 2.07513 0.00058 -0.00044 0.00252 0.00209 2.07722 R8 2.93479 -0.00154 -0.00001 -0.00549 -0.00550 2.92929 R9 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07460 R10 2.07513 0.00058 -0.00044 0.00252 0.00209 2.07722 R11 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A3 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A4 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A5 2.18533 -0.00001 -0.00013 0.00023 0.00011 2.18544 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91495 0.00003 0.00008 0.00120 0.00128 1.91623 A8 1.91883 -0.00021 0.00001 -0.00111 -0.00110 1.91773 A9 1.95966 0.00036 -0.00030 0.00338 0.00308 1.96274 A10 1.87036 -0.00024 0.00018 -0.00539 -0.00522 1.86515 A11 1.91176 -0.00009 -0.00004 0.00033 0.00028 1.91204 A12 1.88594 0.00012 0.00009 0.00117 0.00126 1.88721 A13 1.91176 -0.00009 -0.00004 0.00033 0.00028 1.91204 A14 1.88594 0.00012 0.00009 0.00117 0.00126 1.88721 A15 1.95966 0.00036 -0.00030 0.00338 0.00308 1.96274 A16 1.87036 -0.00024 0.00018 -0.00539 -0.00522 1.86515 A17 1.91495 0.00003 0.00008 0.00120 0.00128 1.91623 A18 1.91883 -0.00021 0.00001 -0.00111 -0.00110 1.91773 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18533 -0.00001 -0.00013 0.00023 0.00011 2.18544 A21 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A22 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A23 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 0.00305 0.00010 0.00000 0.00251 0.00251 0.00555 D2 3.12262 0.00017 0.00006 0.00587 0.00592 3.12854 D3 3.14118 0.00001 0.00001 -0.00030 -0.00029 3.14089 D4 -0.02244 0.00008 0.00007 0.00306 0.00313 -0.01931 D5 0.11822 0.00005 0.00001 -0.01400 -0.01399 0.10422 D6 2.17097 -0.00035 0.00029 -0.02052 -0.02024 2.15074 D7 -2.01206 -0.00010 0.00021 -0.01757 -0.01736 -2.02942 D8 -3.04462 0.00010 0.00007 -0.01087 -0.01079 -3.05542 D9 -0.99187 -0.00030 0.00034 -0.01738 -0.01704 -1.00890 D10 1.10829 -0.00005 0.00027 -0.01443 -0.01416 1.09413 D11 -1.00951 0.00022 -0.00013 0.00405 0.00392 -1.00559 D12 1.02250 -0.00005 0.00011 -0.00154 -0.00143 1.02106 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10959 -0.00027 0.00024 -0.00559 -0.00535 -1.11494 D16 1.00951 -0.00022 0.00013 -0.00405 -0.00392 1.00559 D17 1.10959 0.00027 -0.00024 0.00559 0.00535 1.11494 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02250 0.00005 -0.00011 0.00154 0.00143 -1.02106 D20 -1.10829 0.00005 -0.00027 0.01443 0.01416 -1.09413 D21 2.01206 0.00010 -0.00021 0.01757 0.01736 2.02942 D22 3.04462 -0.00010 -0.00007 0.01087 0.01079 3.05542 D23 -0.11822 -0.00005 -0.00001 0.01400 0.01399 -0.10422 D24 0.99187 0.00030 -0.00034 0.01738 0.01704 1.00890 D25 -2.17097 0.00035 -0.00029 0.02052 0.02024 -2.15074 D26 -3.12262 -0.00017 -0.00006 -0.00587 -0.00592 -3.12854 D27 0.02244 -0.00008 -0.00007 -0.00306 -0.00313 0.01931 D28 -0.00305 -0.00010 0.00000 -0.00251 -0.00251 -0.00555 D29 -3.14118 -0.00001 -0.00001 0.00030 0.00029 -3.14089 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025431 0.001800 NO RMS Displacement 0.008834 0.001200 NO Predicted change in Energy=-5.077857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987594 -0.224279 -0.142486 2 1 0 3.914852 0.280543 -0.402121 3 1 0 3.013380 -1.312775 -0.137620 4 6 0 1.878192 0.450688 0.161111 5 1 0 1.899250 1.542335 0.143769 6 6 0 0.553810 -0.170464 0.514733 7 1 0 0.662626 -1.260295 0.589950 8 1 0 0.225298 0.186067 1.501265 9 6 0 -0.553810 0.170464 -0.514733 10 1 0 -0.662626 1.260295 -0.589950 11 1 0 -0.225298 -0.186067 -1.501265 12 6 0 -1.878192 -0.450688 -0.161111 13 1 0 -1.899250 -1.542335 -0.143769 14 6 0 -2.987594 0.224279 0.142486 15 1 0 -3.914852 -0.280543 0.402121 16 1 0 -3.013380 1.312775 0.137620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087227 0.000000 3 H 1.088812 1.849669 0.000000 4 C 1.333613 2.119944 2.118417 0.000000 5 H 2.094602 2.439829 3.077680 1.091988 0.000000 6 C 2.521535 3.512924 2.789252 1.504947 2.209412 7 H 2.648635 3.733009 2.461332 2.142187 3.095650 8 H 3.240460 4.152664 3.564530 2.144318 2.546444 9 C 3.582727 4.471435 3.881630 2.539670 2.886721 10 H 3.965891 4.684923 4.509802 2.770436 2.679758 11 H 3.488612 4.308907 3.690262 2.755652 3.194873 12 C 4.871086 5.843983 4.967013 3.876432 4.281840 13 H 5.061474 6.098640 4.917994 4.281840 4.901680 14 C 5.998774 6.924126 6.201023 4.871086 5.061474 15 H 6.924126 7.890873 7.025469 5.843983 6.098640 16 H 6.201023 7.025469 6.579597 4.967013 4.917994 6 7 8 9 10 6 C 0.000000 7 H 1.097830 0.000000 8 H 1.099218 1.764571 0.000000 9 C 1.550114 2.178787 2.161366 0.000000 10 H 2.178787 3.082504 2.513077 1.097830 0.000000 11 H 2.161366 2.513077 3.058874 1.099218 1.764571 12 C 2.539670 2.770436 2.755652 1.504947 2.142187 13 H 2.886721 2.679758 3.194873 2.209412 3.095650 14 C 3.582727 3.965891 3.488612 2.521535 2.648635 15 H 4.471435 4.684923 4.308907 3.512924 3.733009 16 H 3.881630 4.509802 3.690262 2.789252 2.461332 11 12 13 14 15 11 H 0.000000 12 C 2.144318 0.000000 13 H 2.546444 1.091988 0.000000 14 C 3.240460 1.333613 2.094602 0.000000 15 H 4.152664 2.119944 2.439829 1.087227 0.000000 16 H 3.564530 2.118417 3.077680 1.088812 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987594 -0.224279 -0.142486 2 1 0 3.914852 0.280543 -0.402121 3 1 0 3.013380 -1.312775 -0.137620 4 6 0 1.878192 0.450688 0.161111 5 1 0 1.899250 1.542335 0.143769 6 6 0 0.553810 -0.170464 0.514733 7 1 0 0.662626 -1.260295 0.589950 8 1 0 0.225298 0.186067 1.501265 9 6 0 -0.553810 0.170464 -0.514733 10 1 0 -0.662626 1.260295 -0.589950 11 1 0 -0.225298 -0.186067 -1.501265 12 6 0 -1.878192 -0.450688 -0.161111 13 1 0 -1.899250 -1.542335 -0.143769 14 6 0 -2.987594 0.224279 0.142486 15 1 0 -3.914852 -0.280543 0.402121 16 1 0 -3.013380 1.312775 0.137620 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0000240 1.3411921 1.3223499 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5727540701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611678645 A.U. after 9 cycles Convg = 0.7395D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000275322 0.000057677 0.000123300 2 1 -0.000231183 -0.000049814 0.000102729 3 1 -0.000071464 0.000190299 -0.000049056 4 6 -0.000286639 -0.000291497 0.000186156 5 1 0.000113862 -0.000136510 -0.000179077 6 6 0.000117811 0.000547271 -0.000958331 7 1 -0.000019780 0.000014886 0.000095048 8 1 0.000047085 -0.000184079 0.000194068 9 6 -0.000117811 -0.000547271 0.000958331 10 1 0.000019780 -0.000014886 -0.000095048 11 1 -0.000047085 0.000184079 -0.000194068 12 6 0.000286639 0.000291497 -0.000186156 13 1 -0.000113862 0.000136510 0.000179077 14 6 -0.000275322 -0.000057677 -0.000123300 15 1 0.000231183 0.000049814 -0.000102729 16 1 0.000071464 -0.000190299 0.000049056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958331 RMS 0.000272732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000406000 RMS 0.000141046 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= -6.72D-05 DEPred=-5.08D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6665D-01 1.7852D-01 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04990 0.05406 0.09172 0.09291 Eigenvalues --- 0.12813 0.12880 0.15563 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21291 0.21948 Eigenvalues --- 0.22000 0.22039 0.27179 0.31467 0.31867 Eigenvalues --- 0.35057 0.35332 0.35427 0.35482 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36806 0.37329 Eigenvalues --- 0.62898 0.68150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68684271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50692 -0.50692 Iteration 1 RMS(Cart)= 0.01144019 RMS(Int)= 0.00004649 Iteration 2 RMS(Cart)= 0.00006560 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R2 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51983 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84394 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R6 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R7 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R8 2.92929 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R9 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R10 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R11 2.84394 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51983 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.03203 0.00008 0.00136 -0.00016 0.00120 2.03323 A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A3 2.12311 -0.00002 -0.00082 0.00036 -0.00046 2.12265 A4 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A5 2.18544 0.00015 0.00005 0.00107 0.00112 2.18656 A6 2.01896 0.00009 0.00238 -0.00062 0.00176 2.02072 A7 1.91623 -0.00012 0.00065 -0.00107 -0.00043 1.91580 A8 1.91773 -0.00010 -0.00056 -0.00012 -0.00069 1.91704 A9 1.96274 0.00033 0.00156 0.00215 0.00370 1.96643 A10 1.86515 -0.00006 -0.00264 -0.00136 -0.00400 1.86114 A11 1.91204 -0.00003 0.00014 0.00041 0.00054 1.91259 A12 1.88721 -0.00004 0.00064 -0.00016 0.00048 1.88768 A13 1.91204 -0.00003 0.00014 0.00041 0.00054 1.91259 A14 1.88721 -0.00004 0.00064 -0.00016 0.00048 1.88768 A15 1.96274 0.00033 0.00156 0.00215 0.00370 1.96643 A16 1.86515 -0.00006 -0.00264 -0.00136 -0.00400 1.86114 A17 1.91623 -0.00012 0.00065 -0.00107 -0.00043 1.91580 A18 1.91773 -0.00010 -0.00056 -0.00012 -0.00069 1.91704 A19 2.01896 0.00009 0.00238 -0.00062 0.00176 2.02072 A20 2.18544 0.00015 0.00005 0.00107 0.00112 2.18656 A21 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00082 0.00036 -0.00046 2.12265 A24 2.03203 0.00008 0.00136 -0.00016 0.00120 2.03323 D1 0.00555 0.00002 0.00127 -0.00037 0.00091 0.00646 D2 3.12854 0.00004 0.00300 -0.00004 0.00296 3.13149 D3 3.14089 0.00005 -0.00014 0.00201 0.00187 -3.14042 D4 -0.01931 0.00007 0.00158 0.00234 0.00392 -0.01539 D5 0.10422 0.00002 -0.00709 -0.01150 -0.01860 0.08563 D6 2.15074 -0.00019 -0.01026 -0.01386 -0.02412 2.12662 D7 -2.02942 -0.00009 -0.00880 -0.01273 -0.02153 -2.05095 D8 -3.05542 0.00004 -0.00547 -0.01118 -0.01665 -3.07206 D9 -1.00890 -0.00017 -0.00864 -0.01354 -0.02217 -1.03107 D10 1.09413 -0.00007 -0.00718 -0.01241 -0.01958 1.07455 D11 -1.00559 0.00006 0.00199 0.00038 0.00237 -1.00321 D12 1.02106 -0.00006 -0.00073 -0.00110 -0.00183 1.01923 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11494 -0.00011 -0.00271 -0.00149 -0.00420 -1.11915 D16 1.00559 -0.00006 -0.00199 -0.00038 -0.00237 1.00321 D17 1.11494 0.00011 0.00271 0.00149 0.00420 1.11915 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02106 0.00006 0.00073 0.00110 0.00183 -1.01923 D20 -1.09413 0.00007 0.00718 0.01241 0.01958 -1.07455 D21 2.02942 0.00009 0.00880 0.01273 0.02153 2.05095 D22 3.05542 -0.00004 0.00547 0.01118 0.01665 3.07206 D23 -0.10422 -0.00002 0.00709 0.01150 0.01860 -0.08563 D24 1.00890 0.00017 0.00864 0.01354 0.02217 1.03107 D25 -2.15074 0.00019 0.01026 0.01386 0.02412 -2.12662 D26 -3.12854 -0.00004 -0.00300 0.00004 -0.00296 -3.13149 D27 0.01931 -0.00007 -0.00158 -0.00234 -0.00392 0.01539 D28 -0.00555 -0.00002 -0.00127 0.00037 -0.00091 -0.00646 D29 -3.14089 -0.00005 0.00014 -0.00201 -0.00187 3.14042 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031302 0.001800 NO RMS Displacement 0.011433 0.001200 NO Predicted change in Energy=-1.656674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993420 -0.224845 -0.138085 2 1 0 3.919353 0.282285 -0.396127 3 1 0 3.022814 -1.312912 -0.125677 4 6 0 1.879789 0.447778 0.154240 5 1 0 1.899338 1.539184 0.127205 6 6 0 0.557311 -0.174011 0.508506 7 1 0 0.666032 -1.264575 0.576542 8 1 0 0.235810 0.172893 1.501360 9 6 0 -0.557311 0.174011 -0.508506 10 1 0 -0.666032 1.264575 -0.576542 11 1 0 -0.235810 -0.172893 -1.501360 12 6 0 -1.879789 -0.447778 -0.154240 13 1 0 -1.899338 -1.539184 -0.127205 14 6 0 -2.993420 0.224845 0.138085 15 1 0 -3.919353 -0.282285 0.396127 16 1 0 -3.022814 1.312912 0.125677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086793 0.000000 3 H 1.088535 1.849751 0.000000 4 C 1.333435 2.118989 2.117756 0.000000 5 H 2.092652 2.436008 3.075810 1.091917 0.000000 6 C 2.520970 3.511395 2.788905 1.503687 2.209404 7 H 2.647351 3.731349 2.459649 2.140957 3.095806 8 H 3.232706 4.144987 3.552782 2.143120 2.553895 9 C 3.592212 4.479384 3.895484 2.540401 2.881484 10 H 3.975198 4.692888 4.522644 2.771715 2.674284 11 H 3.505587 4.323669 3.716286 2.757173 3.184697 12 C 4.878332 5.849919 4.978433 3.877062 4.278906 13 H 5.066230 6.103052 4.927351 4.278906 4.896021 14 C 6.010053 6.933622 6.215251 4.878332 5.066230 15 H 6.933622 7.898844 7.037625 5.849919 6.103052 16 H 6.215251 7.037625 6.596041 4.978433 4.927351 6 7 8 9 10 6 C 0.000000 7 H 1.098080 0.000000 8 H 1.099757 1.762582 0.000000 9 C 1.548488 2.177941 2.160695 0.000000 10 H 2.177941 3.082304 2.514511 1.098080 0.000000 11 H 2.160695 2.514511 3.059138 1.099757 1.762582 12 C 2.540401 2.771715 2.757173 1.503687 2.140957 13 H 2.881484 2.674284 3.184697 2.209404 3.095806 14 C 3.592212 3.975198 3.505587 2.520970 2.647351 15 H 4.479384 4.692888 4.323669 3.511395 3.731349 16 H 3.895484 4.522644 3.716286 2.788905 2.459649 11 12 13 14 15 11 H 0.000000 12 C 2.143120 0.000000 13 H 2.553895 1.091917 0.000000 14 C 3.232706 1.333435 2.092652 0.000000 15 H 4.144987 2.118989 2.436008 1.086793 0.000000 16 H 3.552782 2.117756 3.075810 1.088535 1.849751 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993420 -0.224845 -0.138085 2 1 0 3.919353 0.282285 -0.396127 3 1 0 3.022814 -1.312912 -0.125677 4 6 0 1.879789 0.447778 0.154240 5 1 0 1.899338 1.539184 0.127205 6 6 0 0.557311 -0.174011 0.508506 7 1 0 0.666032 -1.264575 0.576542 8 1 0 0.235810 0.172893 1.501360 9 6 0 -0.557311 0.174011 -0.508506 10 1 0 -0.666032 1.264575 -0.576542 11 1 0 -0.235810 -0.172893 -1.501360 12 6 0 -1.879789 -0.447778 -0.154240 13 1 0 -1.899338 -1.539184 -0.127205 14 6 0 -2.993420 0.224845 0.138085 15 1 0 -3.919353 -0.282285 0.396127 16 1 0 -3.022814 1.312912 0.125677 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1648379 1.3377008 1.3180328 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5527709343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698118 A.U. after 9 cycles Convg = 0.6315D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000031891 -0.000151409 0.000071270 2 1 0.000038500 0.000000565 0.000021592 3 1 0.000048824 0.000001236 -0.000031144 4 6 0.000191944 0.000245852 -0.000141472 5 1 -0.000114120 -0.000029619 -0.000013919 6 6 -0.000324004 -0.000222295 0.000252894 7 1 0.000021722 0.000065785 -0.000081954 8 1 0.000065684 -0.000002903 -0.000046816 9 6 0.000324004 0.000222295 -0.000252894 10 1 -0.000021722 -0.000065785 0.000081954 11 1 -0.000065684 0.000002903 0.000046816 12 6 -0.000191944 -0.000245852 0.000141472 13 1 0.000114120 0.000029619 0.000013919 14 6 -0.000031891 0.000151409 -0.000071270 15 1 -0.000038500 -0.000000565 -0.000021592 16 1 -0.000048824 -0.000001236 0.000031144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324004 RMS 0.000129438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000227883 RMS 0.000063668 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= -1.95D-05 DEPred=-1.66D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.29D-02 DXNew= 5.6665D-01 2.1867D-01 Trust test= 1.18D+00 RLast= 7.29D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00322 0.00649 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04031 0.05394 0.05428 0.09188 0.09334 Eigenvalues --- 0.12841 0.12907 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16896 0.21790 0.21943 Eigenvalues --- 0.22000 0.22047 0.27215 0.31467 0.33672 Eigenvalues --- 0.35285 0.35332 0.35427 0.35818 0.36367 Eigenvalues --- 0.36524 0.36648 0.36754 0.36806 0.37483 Eigenvalues --- 0.62898 0.69580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.95335289D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36595 -0.48976 0.12381 Iteration 1 RMS(Cart)= 0.00612167 RMS(Int)= 0.00001253 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 3.61D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R5 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R6 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R7 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R8 2.92622 0.00000 -0.00044 -0.00035 -0.00079 2.92542 R9 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R10 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R11 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R12 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R13 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03323 -0.00005 0.00011 -0.00015 -0.00004 2.03319 A2 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A3 2.12265 0.00007 0.00003 0.00032 0.00036 2.12300 A4 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A5 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A6 2.02072 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A7 1.91580 -0.00001 -0.00032 0.00009 -0.00022 1.91557 A8 1.91704 -0.00002 -0.00012 -0.00045 -0.00057 1.91647 A9 1.96643 -0.00004 0.00097 -0.00076 0.00021 1.96665 A10 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A11 1.91259 0.00002 0.00016 0.00012 0.00029 1.91287 A12 1.88768 0.00003 0.00002 0.00040 0.00042 1.88810 A13 1.91259 0.00002 0.00016 0.00012 0.00029 1.91287 A14 1.88768 0.00003 0.00002 0.00040 0.00042 1.88810 A15 1.96643 -0.00004 0.00097 -0.00076 0.00021 1.96665 A16 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A17 1.91580 -0.00001 -0.00032 0.00009 -0.00022 1.91557 A18 1.91704 -0.00002 -0.00012 -0.00045 -0.00057 1.91647 A19 2.02072 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A20 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A21 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A22 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00036 2.12300 A24 2.03323 -0.00005 0.00011 -0.00015 -0.00004 2.03319 D1 0.00646 0.00001 0.00002 0.00033 0.00036 0.00682 D2 3.13149 0.00003 0.00035 0.00230 0.00265 3.13414 D3 -3.14042 0.00000 0.00072 -0.00084 -0.00012 -3.14054 D4 -0.01539 0.00003 0.00105 0.00112 0.00217 -0.01322 D5 0.08563 -0.00005 -0.00507 -0.00660 -0.01167 0.07395 D6 2.12662 -0.00004 -0.00632 -0.00598 -0.01230 2.11432 D7 -2.05095 -0.00005 -0.00573 -0.00630 -0.01203 -2.06298 D8 -3.07206 -0.00003 -0.00476 -0.00468 -0.00944 -3.08150 D9 -1.03107 -0.00002 -0.00600 -0.00406 -0.01007 -1.04114 D10 1.07455 -0.00002 -0.00541 -0.00438 -0.00979 1.06475 D11 -1.00321 -0.00002 0.00038 -0.00032 0.00006 -1.00315 D12 1.01923 0.00003 -0.00049 0.00079 0.00029 1.01953 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11915 0.00005 -0.00088 0.00111 0.00023 -1.11892 D16 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315 D17 1.11915 -0.00005 0.00088 -0.00111 -0.00023 1.11892 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01923 -0.00003 0.00049 -0.00079 -0.00029 -1.01953 D20 -1.07455 0.00002 0.00541 0.00438 0.00979 -1.06475 D21 2.05095 0.00005 0.00573 0.00630 0.01203 2.06298 D22 3.07206 0.00003 0.00476 0.00468 0.00944 3.08150 D23 -0.08563 0.00005 0.00507 0.00660 0.01167 -0.07395 D24 1.03107 0.00002 0.00600 0.00406 0.01007 1.04114 D25 -2.12662 0.00004 0.00632 0.00598 0.01230 -2.11432 D26 -3.13149 -0.00003 -0.00035 -0.00230 -0.00265 -3.13414 D27 0.01539 -0.00003 -0.00105 -0.00112 -0.00217 0.01322 D28 -0.00646 -0.00001 -0.00002 -0.00033 -0.00036 -0.00682 D29 3.14042 0.00000 -0.00072 0.00084 0.00012 3.14054 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.016151 0.001800 NO RMS Displacement 0.006120 0.001200 NO Predicted change in Energy=-2.459801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996408 -0.225313 -0.136073 2 1 0 3.922043 0.282866 -0.393084 3 1 0 3.028294 -1.313225 -0.119042 4 6 0 1.880532 0.446361 0.150117 5 1 0 1.897811 1.537669 0.118658 6 6 0 0.558764 -0.176413 0.505756 7 1 0 0.667476 -1.267256 0.568875 8 1 0 0.241179 0.166346 1.501354 9 6 0 -0.558764 0.176413 -0.505756 10 1 0 -0.667476 1.267256 -0.568875 11 1 0 -0.241179 -0.166346 -1.501354 12 6 0 -1.880532 -0.446361 -0.150117 13 1 0 -1.897811 -1.537669 -0.118658 14 6 0 -2.996408 0.225313 0.136073 15 1 0 -3.922043 -0.282866 0.393084 16 1 0 -3.028294 1.313225 0.119042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086785 0.000000 3 H 1.088512 1.849701 0.000000 4 C 1.333503 2.118859 2.118006 0.000000 5 H 2.092824 2.435965 3.076051 1.091898 0.000000 6 C 2.521199 3.511480 2.789496 1.503794 2.209292 7 H 2.646983 3.731012 2.459431 2.140875 3.095808 8 H 3.228909 4.141405 3.547228 2.142832 2.556718 9 C 3.596846 4.483488 3.903275 2.540317 2.877095 10 H 3.979841 4.697192 4.529895 2.771852 2.669556 11 H 3.514177 4.331567 3.730358 2.757612 3.178583 12 C 4.881968 5.853263 4.984877 3.877203 4.276038 13 H 5.067146 6.104127 4.931216 4.276038 4.890887 14 C 6.015894 6.938897 6.223281 4.881968 5.067146 15 H 6.938897 7.903657 7.044934 5.853263 6.104127 16 H 6.223281 7.044934 6.605845 4.984877 4.931216 6 7 8 9 10 6 C 0.000000 7 H 1.098062 0.000000 8 H 1.099800 1.762516 0.000000 9 C 1.548068 2.177769 2.160672 0.000000 10 H 2.177769 3.082260 2.514659 1.098062 0.000000 11 H 2.160672 2.514659 3.059349 1.099800 1.762516 12 C 2.540317 2.771852 2.757612 1.503794 2.140875 13 H 2.877095 2.669556 3.178583 2.209292 3.095808 14 C 3.596846 3.979841 3.514177 2.521199 2.646983 15 H 4.483488 4.697192 4.331567 3.511480 3.731012 16 H 3.903275 4.529895 3.730358 2.789496 2.459431 11 12 13 14 15 11 H 0.000000 12 C 2.142832 0.000000 13 H 2.556718 1.091898 0.000000 14 C 3.228909 1.333503 2.092824 0.000000 15 H 4.141405 2.118859 2.435965 1.086785 0.000000 16 H 3.547228 2.118006 3.076051 1.088512 1.849701 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996408 -0.225313 -0.136073 2 1 0 3.922043 0.282866 -0.393084 3 1 0 3.028294 -1.313225 -0.119042 4 6 0 1.880532 0.446361 0.150117 5 1 0 1.897811 1.537669 0.118658 6 6 0 0.558764 -0.176413 0.505756 7 1 0 0.667476 -1.267256 0.568875 8 1 0 0.241179 0.166346 1.501354 9 6 0 -0.558764 0.176413 -0.505756 10 1 0 -0.667476 1.267256 -0.568875 11 1 0 -0.241179 -0.166346 -1.501354 12 6 0 -1.880532 -0.446361 -0.150117 13 1 0 -1.897811 -1.537669 -0.118658 14 6 0 -2.996408 0.225313 0.136073 15 1 0 -3.922043 -0.282866 0.393084 16 1 0 -3.028294 1.313225 0.119042 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390488 1.3359598 1.3158076 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195998401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. SCF Done: E(RB3LYP) = -234.611701801 A.U. after 8 cycles Convg = 0.5026D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030671 -0.000046190 0.000066102 2 1 0.000043032 -0.000006199 -0.000021602 3 1 0.000025244 -0.000004905 -0.000021156 4 6 0.000227394 0.000128619 -0.000048845 5 1 -0.000081709 -0.000015378 -0.000003922 6 6 -0.000181692 -0.000186891 0.000225079 7 1 0.000015387 0.000050914 -0.000059451 8 1 0.000032432 0.000013937 -0.000053838 9 6 0.000181692 0.000186891 -0.000225079 10 1 -0.000015387 -0.000050914 0.000059451 11 1 -0.000032432 -0.000013937 0.000053838 12 6 -0.000227394 -0.000128619 0.000048845 13 1 0.000081709 0.000015378 0.000003922 14 6 0.000030671 0.000046190 -0.000066102 15 1 -0.000043032 0.000006199 0.000021602 16 1 -0.000025244 0.000004905 0.000021156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227394 RMS 0.000095215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196015 RMS 0.000046495 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= -3.68D-06 DEPred=-2.46D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.6665D-01 1.1479D-01 Trust test= 1.50D+00 RLast= 3.83D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03143 0.03198 0.03198 0.03295 0.04027 Eigenvalues --- 0.04029 0.05336 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12905 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16178 0.21767 0.21943 Eigenvalues --- 0.22000 0.22075 0.27551 0.31467 0.32536 Eigenvalues --- 0.35114 0.35332 0.35427 0.35454 0.36367 Eigenvalues --- 0.36417 0.36648 0.36706 0.36806 0.37804 Eigenvalues --- 0.62898 0.68520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.26633517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50586 -0.45804 -0.15669 0.10888 Iteration 1 RMS(Cart)= 0.00308234 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R2 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R8 2.92542 0.00009 0.00005 0.00010 0.00015 2.92557 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R11 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.03319 -0.00004 -0.00026 -0.00002 -0.00027 2.03292 A2 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A3 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A4 2.07601 0.00008 0.00049 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A8 1.91647 -0.00001 -0.00020 -0.00023 -0.00043 1.91604 A9 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A10 1.86101 0.00003 0.00031 0.00025 0.00056 1.86157 A11 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A12 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A13 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A14 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A15 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A16 1.86101 0.00003 0.00031 0.00025 0.00056 1.86157 A17 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A18 1.91647 -0.00001 -0.00020 -0.00023 -0.00043 1.91604 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A21 2.07601 0.00008 0.00049 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00026 -0.00002 -0.00027 2.03292 D1 0.00682 -0.00001 -0.00005 -0.00006 -0.00012 0.00670 D2 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398 D3 -3.14054 0.00002 0.00006 0.00075 0.00081 -3.13974 D4 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246 D5 0.07395 -0.00002 -0.00527 -0.00056 -0.00583 0.06812 D6 2.11432 0.00000 -0.00517 -0.00036 -0.00553 2.10879 D7 -2.06298 -0.00001 -0.00522 -0.00049 -0.00572 -2.06869 D8 -3.08150 -0.00003 -0.00440 -0.00147 -0.00587 -3.08737 D9 -1.04114 -0.00001 -0.00430 -0.00127 -0.00557 -1.04670 D10 1.06475 -0.00002 -0.00435 -0.00140 -0.00575 1.05900 D11 -1.00315 -0.00002 -0.00028 -0.00002 -0.00030 -1.00344 D12 1.01953 0.00002 0.00022 0.00030 0.00052 1.02005 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11892 0.00003 0.00050 0.00032 0.00082 -1.11810 D16 1.00315 0.00002 0.00028 0.00002 0.00030 1.00344 D17 1.11892 -0.00003 -0.00050 -0.00032 -0.00082 1.11810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005 D20 -1.06475 0.00002 0.00435 0.00140 0.00575 -1.05900 D21 2.06298 0.00001 0.00522 0.00049 0.00572 2.06869 D22 3.08150 0.00003 0.00440 0.00147 0.00587 3.08737 D23 -0.07395 0.00002 0.00527 0.00056 0.00583 -0.06812 D24 1.04114 0.00001 0.00430 0.00127 0.00557 1.04670 D25 -2.11432 0.00000 0.00517 0.00036 0.00553 -2.10879 D26 -3.13414 0.00002 -0.00084 0.00100 0.00016 -3.13398 D27 0.01322 -0.00001 -0.00095 0.00019 -0.00076 0.01246 D28 -0.00682 0.00001 0.00005 0.00006 0.00012 -0.00670 D29 3.14054 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008117 0.001800 NO RMS Displacement 0.003082 0.001200 NO Predicted change in Energy=-7.536928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998064 -0.225523 -0.134745 2 1 0 3.923426 0.282981 -0.392355 3 1 0 3.031194 -1.313356 -0.115538 4 6 0 1.881143 0.445663 0.148566 5 1 0 1.896575 1.536884 0.114363 6 6 0 0.559375 -0.177812 0.504650 7 1 0 0.668109 -1.268721 0.564857 8 1 0 0.243568 0.163043 1.501380 9 6 0 -0.559375 0.177812 -0.504650 10 1 0 -0.668109 1.268721 -0.564857 11 1 0 -0.243568 -0.163043 -1.501380 12 6 0 -1.881143 -0.445663 -0.148566 13 1 0 -1.896575 -1.536884 -0.114363 14 6 0 -2.998064 0.225523 0.134745 15 1 0 -3.923426 -0.282981 0.392355 16 1 0 -3.031194 1.313356 0.115538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 H 2.093182 2.436629 3.076375 1.091866 0.000000 6 C 2.521568 3.511949 2.789979 1.504190 2.209210 7 H 2.646960 3.731102 2.459492 2.140996 3.095722 8 H 3.227248 4.140286 3.544719 2.142809 2.558063 9 C 3.599289 4.485440 3.907324 2.540583 2.874360 10 H 3.982283 4.699322 4.533636 2.772198 2.666618 11 H 3.518490 4.335057 3.737359 2.758123 3.174995 12 C 4.884190 5.855201 4.988491 3.877828 4.274433 13 H 5.067304 6.104228 4.932836 4.274433 4.887571 14 C 6.019104 6.941769 6.227579 4.884190 5.067304 15 H 6.941769 7.906274 7.048856 5.855201 6.104228 16 H 6.227579 7.048856 6.611019 4.988491 4.932836 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762742 0.000000 9 C 1.548146 2.177847 2.160808 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160808 2.514560 3.059445 1.099721 1.762742 12 C 2.540583 2.772198 2.758123 1.504190 2.140996 13 H 2.874360 2.666618 3.174995 2.209210 3.095722 14 C 3.599289 3.982283 3.518490 2.521568 2.646960 15 H 4.485440 4.699322 4.335057 3.511949 3.731102 16 H 3.907324 4.533636 3.737359 2.789979 2.459492 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558063 1.091866 0.000000 14 C 3.227248 1.333517 2.093182 0.000000 15 H 4.140286 2.118957 2.436629 1.086846 0.000000 16 H 3.544719 2.118140 3.076375 1.088507 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998064 -0.225523 -0.134745 2 1 0 3.923426 0.282981 -0.392355 3 1 0 3.031194 -1.313356 -0.115538 4 6 0 1.881143 0.445663 0.148566 5 1 0 1.896575 1.536884 0.114363 6 6 0 0.559375 -0.177812 0.504650 7 1 0 0.668109 -1.268721 0.564857 8 1 0 0.243568 0.163043 1.501380 9 6 0 -0.559375 0.177812 -0.504650 10 1 0 -0.668109 1.268721 -0.564857 11 1 0 -0.243568 -0.163043 -1.501380 12 6 0 -1.881143 -0.445663 -0.148566 13 1 0 -1.896575 -1.536884 -0.114363 14 6 0 -2.998064 0.225523 0.134745 15 1 0 -3.923426 -0.282981 0.392355 16 1 0 -3.031194 1.313356 0.115538 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705414 1.3349202 1.3145453 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885756370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. SCF Done: E(RB3LYP) = -234.611702658 A.U. after 7 cycles Convg = 0.7743D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000014294 0.000014251 -0.000005969 2 1 0.000009243 -0.000006604 0.000009554 3 1 0.000002817 -0.000005095 0.000005345 4 6 0.000019681 -0.000006358 -0.000027274 5 1 -0.000008042 0.000002280 0.000016132 6 6 -0.000014028 -0.000015340 0.000035846 7 1 0.000001297 0.000004001 -0.000008599 8 1 -0.000008571 -0.000003518 -0.000002387 9 6 0.000014028 0.000015340 -0.000035846 10 1 -0.000001297 -0.000004001 0.000008599 11 1 0.000008571 0.000003518 0.000002387 12 6 -0.000019681 0.000006358 0.000027274 13 1 0.000008042 -0.000002280 -0.000016132 14 6 0.000014294 -0.000014251 0.000005969 15 1 -0.000009243 0.000006604 -0.000009554 16 1 -0.000002817 0.000005095 -0.000005345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035846 RMS 0.000013115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015400 RMS 0.000006394 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= -8.57D-07 DEPred=-7.54D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.00D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03142 0.03198 0.03198 0.03335 0.04029 Eigenvalues --- 0.04033 0.04853 0.05392 0.09216 0.09336 Eigenvalues --- 0.12841 0.12929 0.14632 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21608 0.21944 Eigenvalues --- 0.22000 0.22057 0.27273 0.30168 0.31467 Eigenvalues --- 0.35053 0.35332 0.35418 0.35427 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36806 0.37866 Eigenvalues --- 0.62898 0.68078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.55244760D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90147 0.20252 -0.13774 0.02990 0.00385 Iteration 1 RMS(Cart)= 0.00007962 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84251 0.00001 0.00005 0.00002 0.00007 2.84257 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84257 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A2 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12711 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A8 1.91604 0.00001 0.00001 0.00007 0.00008 1.91613 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A13 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.91604 0.00001 0.00001 0.00007 0.00008 1.91613 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12711 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 0.00670 0.00000 0.00001 -0.00001 0.00000 0.00670 D2 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D3 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D4 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D5 0.06812 -0.00001 0.00004 -0.00009 -0.00004 0.06808 D6 2.10879 0.00000 0.00016 -0.00007 0.00009 2.10888 D7 -2.06869 0.00000 0.00011 -0.00004 0.00006 -2.06863 D8 -3.08737 0.00000 0.00020 -0.00004 0.00016 -3.08721 D9 -1.04670 0.00001 0.00032 -0.00002 0.00030 -1.04641 D10 1.05900 0.00000 0.00026 0.00001 0.00027 1.05927 D11 -1.00344 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D12 1.02005 0.00000 0.00005 -0.00008 -0.00003 1.02001 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D16 1.00344 0.00001 0.00006 0.00006 0.00012 1.00356 D17 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001 D20 -1.05900 0.00000 -0.00026 -0.00001 -0.00027 -1.05927 D21 2.06869 0.00000 -0.00011 0.00004 -0.00006 2.06863 D22 3.08737 0.00000 -0.00020 0.00004 -0.00016 3.08721 D23 -0.06812 0.00001 -0.00004 0.00009 0.00004 -0.06808 D24 1.04670 -0.00001 -0.00032 0.00002 -0.00030 1.04641 D25 -2.10879 0.00000 -0.00016 0.00007 -0.00009 -2.10888 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D27 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D28 -0.00670 0.00000 -0.00001 0.00001 0.00000 -0.00670 D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.582754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4777 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8702 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6516 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9817 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2868 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7269 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7421 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7813 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.672 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1899 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.672 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7421 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7813 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7269 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2868 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9817 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8702 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3841 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5641 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.8937 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7137 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.903 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.8246 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5273 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.8933 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.9717 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6765 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4932 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.4443 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0626 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4932 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0626 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4443 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6765 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5273 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.8933 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.903 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 59.9717 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.8246 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5641 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7137 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3841 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998064 -0.225523 -0.134745 2 1 0 3.923426 0.282981 -0.392355 3 1 0 3.031194 -1.313356 -0.115538 4 6 0 1.881143 0.445663 0.148566 5 1 0 1.896575 1.536884 0.114363 6 6 0 0.559375 -0.177812 0.504650 7 1 0 0.668109 -1.268721 0.564857 8 1 0 0.243568 0.163043 1.501380 9 6 0 -0.559375 0.177812 -0.504650 10 1 0 -0.668109 1.268721 -0.564857 11 1 0 -0.243568 -0.163043 -1.501380 12 6 0 -1.881143 -0.445663 -0.148566 13 1 0 -1.896575 -1.536884 -0.114363 14 6 0 -2.998064 0.225523 0.134745 15 1 0 -3.923426 -0.282981 0.392355 16 1 0 -3.031194 1.313356 0.115538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 H 2.093182 2.436629 3.076375 1.091866 0.000000 6 C 2.521568 3.511949 2.789979 1.504190 2.209210 7 H 2.646960 3.731102 2.459492 2.140996 3.095722 8 H 3.227248 4.140286 3.544719 2.142809 2.558063 9 C 3.599289 4.485440 3.907324 2.540583 2.874360 10 H 3.982283 4.699322 4.533636 2.772198 2.666618 11 H 3.518490 4.335057 3.737359 2.758123 3.174995 12 C 4.884190 5.855201 4.988491 3.877828 4.274433 13 H 5.067304 6.104228 4.932836 4.274433 4.887571 14 C 6.019104 6.941769 6.227579 4.884190 5.067304 15 H 6.941769 7.906274 7.048856 5.855201 6.104228 16 H 6.227579 7.048856 6.611019 4.988491 4.932836 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762742 0.000000 9 C 1.548146 2.177847 2.160808 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160808 2.514560 3.059445 1.099721 1.762742 12 C 2.540583 2.772198 2.758123 1.504190 2.140996 13 H 2.874360 2.666618 3.174995 2.209210 3.095722 14 C 3.599289 3.982283 3.518490 2.521568 2.646960 15 H 4.485440 4.699322 4.335057 3.511949 3.731102 16 H 3.907324 4.533636 3.737359 2.789979 2.459492 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558063 1.091866 0.000000 14 C 3.227248 1.333517 2.093182 0.000000 15 H 4.140286 2.118957 2.436629 1.086846 0.000000 16 H 3.544719 2.118140 3.076375 1.088507 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998064 -0.225523 -0.134745 2 1 0 3.923426 0.282981 -0.392355 3 1 0 3.031194 -1.313356 -0.115538 4 6 0 1.881143 0.445663 0.148566 5 1 0 1.896575 1.536884 0.114363 6 6 0 0.559375 -0.177812 0.504650 7 1 0 0.668109 -1.268721 0.564857 8 1 0 0.243568 0.163043 1.501380 9 6 0 -0.559375 0.177812 -0.504650 10 1 0 -0.668109 1.268721 -0.564857 11 1 0 -0.243568 -0.163043 -1.501380 12 6 0 -1.881143 -0.445663 -0.148566 13 1 0 -1.896575 -1.536884 -0.114363 14 6 0 -2.998064 0.225523 0.134745 15 1 0 -3.923426 -0.282981 0.392355 16 1 0 -3.031194 1.313356 0.115538 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705414 1.3349202 1.3145453 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78446 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.365378 0.368722 0.684998 -0.047490 -0.032351 2 H 0.365378 0.568443 -0.043775 -0.024702 -0.008201 0.004904 3 H 0.368722 -0.043775 0.574895 -0.035273 0.006120 -0.012410 4 C 0.684998 -0.024702 -0.035273 4.770362 0.367102 0.388354 5 H -0.047490 -0.008201 0.006120 0.367102 0.610139 -0.056889 6 C -0.032351 0.004904 -0.012410 0.388354 -0.056889 5.054574 7 H -0.006777 0.000054 0.007090 -0.037936 0.005400 0.367797 8 H 0.000825 -0.000207 0.000154 -0.032383 -0.001959 0.363102 9 C -0.001603 -0.000103 0.000191 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000005 0.000020 -0.002063 0.004040 -0.038447 11 H 0.001655 -0.000051 0.000066 0.000499 -0.000168 -0.043998 12 C -0.000045 0.000002 -0.000008 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006777 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 3 H 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 4 C -0.037936 -0.032383 -0.041045 -0.002063 0.000499 0.003961 5 H 0.005400 -0.001959 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363102 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596267 -0.043998 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043998 5.054574 0.367797 0.363102 0.388354 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596267 -0.032383 12 C -0.002063 0.000499 0.388354 -0.037936 -0.032383 4.770362 13 H 0.004040 -0.000168 -0.056889 0.005400 -0.001959 0.367102 14 C 0.000082 0.001655 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000020 0.000066 -0.012410 0.007090 0.000154 -0.035273 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 -0.000103 0.000191 7 H 0.004040 0.000082 0.000005 0.000020 8 H -0.000168 0.001655 -0.000051 0.000066 9 C -0.056889 -0.032351 0.004904 -0.012410 10 H 0.005400 -0.006777 0.000054 0.007090 11 H -0.001959 0.000825 -0.000207 0.000154 12 C 0.367102 0.684998 -0.024702 -0.035273 13 H 0.610139 -0.047490 -0.008201 0.006120 14 C -0.047490 5.007037 0.365378 0.368722 15 H -0.008201 0.365378 0.568443 -0.043775 16 H 0.006120 0.368722 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.041853 5 H 0.123974 6 C -0.301897 7 H 0.137767 8 H 0.149982 9 C -0.301897 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082121 6 C -0.014148 9 C -0.014148 12 C 0.082121 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7633 ZZ= -40.5732 XY= 0.0842 XZ= -1.1519 YZ= 0.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4761 ZZ= -2.3338 XY= 0.0842 XZ= -1.1519 YZ= 0.0967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2616 YYYY= -100.1669 ZZZZ= -84.2269 XXXY= 8.1699 XXXZ= -27.9504 YYYX= 0.5385 YYYZ= 0.9529 ZZZX= 0.2152 ZZZY= 2.0650 XXYY= -187.2681 XXZZ= -215.7621 YYZZ= -33.3381 XXYZ= -1.7749 YYXZ= -0.3423 ZZXY= 0.8961 N-N= 2.114885756370D+02 E-N=-9.649438127536D+02 KE= 2.322230915899D+02 Symmetry AG KE= 1.176805798045D+02 Symmetry AU KE= 1.145425117854D+02 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d)|C6H10|RG2010|05-Mar-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||Conformer4_631G||0,1|C,2.99806372 24,-0.22552254,-0.1347446707|H,3.9234257857,0.2829811893,-0.3923550379 |H,3.0311943702,-1.3133559461,-0.1155376166|C,1.8811430954,0.445662913 6,0.1485663044|H,1.8965747922,1.5368842593,0.1143629731|C,0.5593750077 ,-0.1778117181,0.5046497925|H,0.6681088338,-1.2687211824,0.5648565916| H,0.2435684504,0.1630432283,1.5013798997|C,-0.5593750077,0.1778117181, -0.5046497925|H,-0.6681088338,1.2687211824,-0.5648565916|H,-0.24356845 04,-0.1630432283,-1.5013798997|C,-1.8811430954,-0.4456629136,-0.148566 3044|H,-1.8965747922,-1.5368842593,-0.1143629731|C,-2.9980637224,0.225 52254,0.1347446707|H,-3.9234257857,-0.2829811893,0.3923550379|H,-3.031 1943702,1.3133559461,0.1155376166||Version=EM64W-G09RevC.01|State=1-AG |HF=-234.6117027|RMSD=7.743e-009|RMSF=1.311e-005|Dipole=0.,0.,0.|Quadr upole=-0.105823,1.8409258,-1.7351028,0.0625687,-0.8563993,0.0719004|PG =CI [X(C6H10)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:11:44 2013.