Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk Default route: MaxDisk=10GB -------------------------------------- # 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Optimisation ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95858 0.10835 -0.20935 H -2.9919 1.1025 -0.61606 H -3.8678 -0.45937 -0.26555 C -1.86423 -0.38403 0.33117 H -1.86956 -1.38492 0.7286 C -0.54747 0.34645 0.42779 H -0.66801 1.37247 0.09691 H -0.21108 0.36952 1.45966 C 0.54747 -0.34645 -0.42779 H 0.66801 -1.37247 -0.09691 H 0.21108 -0.36952 -1.45966 C 1.86423 0.38403 -0.33117 H 1.86956 1.38492 -0.7286 C 2.95858 -0.10835 0.20935 H 3.8678 0.45937 0.26555 H 2.9919 -1.1025 0.61606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 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) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9612 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2257 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2691 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9374 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) -62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1081 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0921 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1899 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9897 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 -2.958584 0.108350 -0.209352 2 1 0 -2.991896 1.102504 -0.616062 3 1 0 -3.867805 -0.459369 -0.265548 4 6 0 -1.864234 -0.384028 0.331169 5 1 0 -1.869556 -1.384920 0.728599 6 6 0 -0.547467 0.346454 0.427795 7 1 0 -0.668013 1.372470 0.096909 8 1 0 -0.211078 0.369516 1.459661 9 6 0 0.547467 -0.346454 -0.427795 10 1 0 0.668013 -1.372470 -0.096909 11 1 0 0.211078 -0.369516 -1.459661 12 6 0 1.864234 0.384028 -0.331169 13 1 0 1.869556 1.384920 -0.728599 14 6 0 2.958584 -0.108350 0.209352 15 1 0 3.867805 0.459369 0.265548 16 1 0 2.991896 -1.102504 0.616062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546668 4.127354 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020974 4.870948 6.044264 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020974 15 H 6.851884 6.945959 7.808059 5.794125 6.044264 16 H 6.128269 6.495072 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 4.419694 4.629885 4.251031 3.486361 3.704818 16 H 3.829101 4.448590 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 4.127354 2.091900 2.416189 1.073380 0.000000 16 H 3.546668 2.092521 3.042210 1.074646 1.824698 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 -2.958584 0.108350 -0.209352 2 1 0 -2.991896 1.102504 -0.616062 3 1 0 -3.867805 -0.459369 -0.265548 4 6 0 -1.864234 -0.384028 0.331169 5 1 0 -1.869556 -1.384920 0.728599 6 6 0 -0.547467 0.346454 0.427795 7 1 0 -0.668013 1.372470 0.096909 8 1 0 -0.211078 0.369516 1.459661 9 6 0 0.547467 -0.346454 -0.427795 10 1 0 0.668013 -1.372470 -0.096909 11 1 0 0.211078 -0.369516 -1.459661 12 6 0 1.864234 0.384028 -0.331169 13 1 0 1.869556 1.384920 -0.728599 14 6 0 2.958584 -0.108350 0.209352 15 1 0 3.867805 0.459369 0.265548 16 1 0 2.991896 -1.102504 0.616062 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053263 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976915735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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) (AU) (AG) (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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609557146 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -- -10.18343 -10.18324 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02334 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65291 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75212 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31239 1.32493 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25220 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64069 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11924 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993767 0.370517 0.366702 0.696107 -0.049096 -0.032576 2 H 0.370517 0.575946 -0.045747 -0.035491 0.006652 -0.013614 3 H 0.366702 -0.045747 0.570546 -0.024941 -0.008986 0.005339 4 C 0.696107 -0.035491 -0.024941 4.758298 0.368940 0.389228 5 H -0.049096 0.006652 -0.008986 0.368940 0.610589 -0.057387 6 C -0.032576 -0.013614 0.005339 0.389228 -0.057387 5.051644 7 H -0.007221 0.007242 0.000047 -0.037343 0.005550 0.369321 8 H 0.001488 0.000174 -0.000224 -0.031330 -0.002379 0.364681 9 C -0.002433 0.000234 -0.000113 -0.043177 -0.001887 0.355104 10 H 0.000078 0.000025 0.000005 -0.002162 0.003952 -0.038300 11 H 0.002030 0.000101 -0.000066 0.000363 -0.000183 -0.043135 12 C -0.000024 -0.000013 0.000002 0.004244 0.000007 -0.043177 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 -0.002433 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 0.000234 7 8 9 10 11 12 1 C -0.007221 0.001488 -0.002433 0.000078 0.002030 -0.000024 2 H 0.007242 0.000174 0.000234 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037343 -0.031330 -0.043177 -0.002162 0.000363 0.004244 5 H 0.005550 -0.002379 -0.001887 0.003952 -0.000183 0.000007 6 C 0.369321 0.364681 0.355104 -0.038300 -0.043135 -0.043177 7 H 0.594866 -0.035778 -0.038300 0.005537 -0.004714 -0.002162 8 H -0.035778 0.592131 -0.043135 -0.004714 0.006385 0.000363 9 C -0.038300 -0.043135 5.051644 0.369321 0.364681 0.389228 10 H 0.005537 -0.004714 0.369321 0.594866 -0.035778 -0.037343 11 H -0.004714 0.006385 0.364681 -0.035778 0.592131 -0.031330 12 C -0.002162 0.000363 0.389228 -0.037343 -0.031330 4.758298 13 H 0.003952 -0.000183 -0.057387 0.005550 -0.002379 0.368940 14 C 0.000078 0.002030 -0.032576 -0.007221 0.001488 0.696107 15 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024941 16 H 0.000025 0.000101 -0.013614 0.007242 0.000174 -0.035491 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 -0.002433 -0.000113 0.000234 7 H 0.003952 0.000078 0.000005 0.000025 8 H -0.000183 0.002030 -0.000066 0.000101 9 C -0.057387 -0.032576 0.005339 -0.013614 10 H 0.005550 -0.007221 0.000047 0.007242 11 H -0.002379 0.001488 -0.000224 0.000174 12 C 0.368940 0.696107 -0.024941 -0.035491 13 H 0.610589 -0.049096 -0.008986 0.006652 14 C -0.049096 4.993767 0.366702 0.370517 15 H -0.008986 0.366702 0.570546 -0.045747 16 H 0.006652 0.370517 -0.045747 0.575946 Mulliken charges: 1 1 C -0.339338 2 H 0.133973 3 H 0.137434 4 C -0.042710 5 H 0.124221 6 C -0.302930 7 H 0.138892 8 H 0.150457 9 C -0.302930 10 H 0.138892 11 H 0.150457 12 C -0.042710 13 H 0.124221 14 C -0.339338 15 H 0.137434 16 H 0.133973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067930 4 C 0.081511 6 C -0.013581 9 C -0.013581 12 C 0.081511 14 C -0.067930 Electronic spatial extent (au): = 908.1607 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= -38.4423 YY= -36.4447 ZZ= -39.5063 XY= 0.5276 XZ= 1.0966 YZ= -1.8014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3112 YY= 1.6864 ZZ= -1.3752 XY= 0.5276 XZ= 1.0966 YZ= -1.8014 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= -1015.3468 YYYY= -99.3981 ZZZZ= -88.3140 XXXY= 9.8684 XXXZ= 24.8944 YYYX= -6.6721 YYYZ= -0.0234 ZZZX= 1.3334 ZZZY= 3.3861 XXYY= -185.1158 XXZZ= -206.8083 YYZZ= -32.0052 XXYZ= -8.2272 YYXZ= 0.7194 ZZXY= -2.5451 N-N= 2.130976915735D+02 E-N=-9.683960029320D+02 KE= 2.325014072888D+02 Symmetry AG KE= 1.178149060186D+02 Symmetry AU KE= 1.146865012702D+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 -0.010414712 0.003150624 -0.004468272 2 1 -0.000293532 0.009323638 -0.003693389 3 1 -0.008592774 -0.005168773 -0.000689380 4 6 0.019004672 0.004394020 0.005974964 5 1 -0.000269569 -0.009633970 0.003521636 6 6 -0.003507239 -0.012573690 -0.008376845 7 1 -0.001075431 0.008022891 -0.001736913 8 1 0.002824256 0.000971487 0.007979490 9 6 0.003507239 0.012573690 0.008376845 10 1 0.001075431 -0.008022891 0.001736913 11 1 -0.002824256 -0.000971487 -0.007979490 12 6 -0.019004672 -0.004394020 -0.005974964 13 1 0.000269569 0.009633970 -0.003521636 14 6 0.010414712 -0.003150624 0.004468272 15 1 0.008592774 0.005168773 0.000689380 16 1 0.000293532 -0.009323638 0.003693389 ------------------------------------------------------------------- Cartesian Forces: Max 0.019004672 RMS 0.007197275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022414830 RMS 0.005336226 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27367955D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02407268 RMS(Int)= 0.00009285 Iteration 2 RMS(Cart)= 0.00009756 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001693 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01003 0.00000 0.02705 0.02705 2.05784 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05538 R3 2.48713 0.02241 0.00000 0.03539 0.03539 2.52252 R4 2.03509 0.01025 0.00000 0.02787 0.02787 2.06296 R5 2.85143 -0.00055 0.00000 -0.00172 -0.00172 2.84971 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.05141 0.00848 0.00000 0.02371 0.02371 2.07512 R8 2.93427 0.00015 0.00000 0.00052 0.00052 2.93480 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00848 0.00000 0.02371 0.02371 2.07512 R11 2.85143 -0.00055 0.00000 -0.00172 -0.00172 2.84971 R12 2.03509 0.01025 0.00000 0.02787 0.02787 2.06296 R13 2.48713 0.02241 0.00000 0.03539 0.03539 2.52252 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05538 R15 2.03079 0.01003 0.00000 0.02705 0.02705 2.05784 A1 2.02998 -0.00012 0.00000 -0.00071 -0.00071 2.02927 A2 2.12621 -0.00021 0.00000 -0.00129 -0.00129 2.12491 A3 2.12699 0.00033 0.00000 0.00201 0.00201 2.12899 A4 2.08880 -0.00110 0.00000 -0.00541 -0.00541 2.08340 A5 2.17827 0.00163 0.00000 0.00726 0.00726 2.18553 A6 2.01597 -0.00053 0.00000 -0.00190 -0.00190 2.01407 A7 1.91918 -0.00117 0.00000 -0.00404 -0.00410 1.91508 A8 1.91938 -0.00056 0.00000 -0.00072 -0.00073 1.91866 A9 1.94340 0.00301 0.00000 0.01619 0.01616 1.95956 A10 1.87998 -0.00008 0.00000 -0.00966 -0.00968 1.87030 A11 1.90960 -0.00026 0.00000 0.00224 0.00221 1.91182 A12 1.89097 -0.00105 0.00000 -0.00486 -0.00488 1.88609 A13 1.90960 -0.00026 0.00000 0.00224 0.00221 1.91182 A14 1.89097 -0.00105 0.00000 -0.00486 -0.00488 1.88609 A15 1.94340 0.00301 0.00000 0.01619 0.01616 1.95956 A16 1.87998 -0.00008 0.00000 -0.00966 -0.00968 1.87030 A17 1.91918 -0.00117 0.00000 -0.00404 -0.00410 1.91508 A18 1.91938 -0.00056 0.00000 -0.00072 -0.00073 1.91866 A19 2.01597 -0.00053 0.00000 -0.00190 -0.00190 2.01407 A20 2.17827 0.00163 0.00000 0.00726 0.00726 2.18553 A21 2.08880 -0.00110 0.00000 -0.00541 -0.00541 2.08340 A22 2.12699 0.00033 0.00000 0.00201 0.00201 2.12899 A23 2.12621 -0.00021 0.00000 -0.00129 -0.00129 2.12491 A24 2.02998 -0.00012 0.00000 -0.00071 -0.00071 2.02927 D1 3.14141 -0.00006 0.00000 -0.00111 -0.00111 3.14030 D2 -0.01906 -0.00011 0.00000 -0.00362 -0.00362 -0.02268 D3 0.00331 -0.00003 0.00000 -0.00038 -0.00038 0.00294 D4 3.12603 -0.00008 0.00000 -0.00288 -0.00288 3.12314 D5 0.11820 0.00058 0.00000 -0.00223 -0.00224 0.11596 D6 2.18560 -0.00057 0.00000 -0.01698 -0.01699 2.16862 D7 -2.00135 -0.00031 0.00000 -0.01308 -0.01306 -2.01441 D8 -3.04157 0.00052 0.00000 -0.00469 -0.00470 -3.04627 D9 -0.97417 -0.00063 0.00000 -0.01944 -0.01944 -0.99361 D10 1.12207 -0.00036 0.00000 -0.01553 -0.01552 1.10655 D11 -1.01648 0.00034 0.00000 0.00707 0.00710 -1.00937 D12 1.02865 -0.00049 0.00000 -0.00600 -0.00598 1.02268 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 -1.09646 -0.00083 0.00000 -0.01307 -0.01308 -1.10955 D16 1.01648 -0.00034 0.00000 -0.00707 -0.00710 1.00937 D17 1.09646 0.00083 0.00000 0.01307 0.01308 1.10955 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02865 0.00049 0.00000 0.00600 0.00598 -1.02268 D20 -1.12207 0.00036 0.00000 0.01553 0.01552 -1.10655 D21 2.00135 0.00031 0.00000 0.01308 0.01306 2.01441 D22 3.04157 -0.00052 0.00000 0.00469 0.00470 3.04627 D23 -0.11820 -0.00058 0.00000 0.00223 0.00224 -0.11596 D24 0.97417 0.00063 0.00000 0.01944 0.01944 0.99361 D25 -2.18560 0.00057 0.00000 0.01698 0.01699 -2.16862 D26 -3.12603 0.00008 0.00000 0.00288 0.00288 -3.12314 D27 0.01906 0.00011 0.00000 0.00362 0.00362 0.02268 D28 -0.00331 0.00003 0.00000 0.00038 0.00038 -0.00294 D29 -3.14141 0.00006 0.00000 0.00111 0.00111 -3.14030 Item Value Threshold Converged? Maximum Force 0.022415 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078699 0.001800 NO RMS Displacement 0.024038 0.001200 NO Predicted change in Energy=-2.164586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989556 0.113160 -0.210126 2 1 0 -3.029810 1.122337 -0.617289 3 1 0 -3.909450 -0.464687 -0.263958 4 6 0 -1.873539 -0.382860 0.328689 5 1 0 -1.877070 -1.399427 0.726589 6 6 0 -0.555049 0.343201 0.420843 7 1 0 -0.679634 1.380746 0.087324 8 1 0 -0.218489 0.376897 1.465560 9 6 0 0.555049 -0.343201 -0.420843 10 1 0 0.679634 -1.380746 -0.087324 11 1 0 0.218489 -0.376897 -1.465560 12 6 0 1.873539 0.382860 -0.328689 13 1 0 1.877070 1.399427 -0.726589 14 6 0 2.989556 -0.113160 0.210126 15 1 0 3.909450 0.464687 0.263958 16 1 0 3.029810 -1.122337 0.617289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088963 0.000000 3 H 1.087663 1.848582 0.000000 4 C 1.334860 2.120720 2.121994 0.000000 5 H 2.098328 3.081252 2.446527 1.091671 0.000000 6 C 2.525444 2.794497 3.517619 1.508003 2.208613 7 H 2.651602 2.467100 3.736407 2.143356 3.093845 8 H 3.249046 3.577355 4.162054 2.146835 2.540138 9 C 3.580068 3.877834 4.468906 2.541930 2.889189 10 H 3.963558 4.506246 4.682954 2.772640 2.683195 11 H 3.479630 3.676780 4.300167 2.756075 3.200383 12 C 4.872011 4.967187 5.845126 3.880602 4.284534 13 H 5.060165 4.915912 6.096947 4.284534 4.902946 14 C 5.998134 6.200309 6.924205 4.872011 5.060165 15 H 6.924205 7.025840 7.891618 5.845126 6.096947 16 H 6.200309 6.578885 7.025840 4.967187 4.915912 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098108 1.766325 0.000000 9 C 1.553029 2.180520 2.162272 0.000000 10 H 2.180520 3.082847 2.511450 1.096931 0.000000 11 H 2.162272 2.511450 3.057879 1.098108 1.766325 12 C 2.541930 2.772640 2.756075 1.508003 2.143356 13 H 2.889189 2.683195 3.200383 2.208613 3.093845 14 C 3.580068 3.963558 3.479630 2.525444 2.651602 15 H 4.468906 4.682954 4.300167 3.517619 3.736407 16 H 3.877834 4.506246 3.676780 2.794497 2.467100 11 12 13 14 15 11 H 0.000000 12 C 2.146835 0.000000 13 H 2.540138 1.091671 0.000000 14 C 3.249046 1.334860 2.098328 0.000000 15 H 4.162054 2.121994 2.446527 1.087663 0.000000 16 H 3.577355 2.120720 3.081252 1.088963 1.848582 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 -2.989556 0.113160 -0.210126 2 1 0 -3.029810 1.122337 -0.617289 3 1 0 -3.909450 -0.464687 -0.263958 4 6 0 -1.873539 -0.382860 0.328689 5 1 0 -1.877070 -1.399427 0.726589 6 6 0 -0.555049 0.343201 0.420843 7 1 0 -0.679634 1.380746 0.087324 8 1 0 -0.218489 0.376897 1.465560 9 6 0 0.555049 -0.343201 -0.420843 10 1 0 0.679634 -1.380746 -0.087324 11 1 0 0.218489 -0.376897 -1.465560 12 6 0 1.873539 0.382860 -0.328689 13 1 0 1.877070 1.399427 -0.726589 14 6 0 2.989556 -0.113160 0.210126 15 1 0 3.909450 0.464687 0.263958 16 1 0 3.029810 -1.122337 0.617289 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8737833 1.3405482 1.3224075 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4127624756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000239 0.000273 Ang= -0.04 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611625698 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000566171 -0.000789839 0.000610632 2 1 0.000349573 -0.000248954 0.000141723 3 1 0.000529758 0.000091164 0.000298708 4 6 0.000916933 0.001816301 -0.000362346 5 1 -0.000657852 -0.000156896 -0.000369977 6 6 -0.001019081 -0.002720497 -0.002103931 7 1 0.000186443 0.000546900 0.000177418 8 1 -0.000055678 0.000540676 0.000613120 9 6 0.001019081 0.002720497 0.002103931 10 1 -0.000186443 -0.000546900 -0.000177418 11 1 0.000055678 -0.000540676 -0.000613120 12 6 -0.000916933 -0.001816301 0.000362346 13 1 0.000657852 0.000156896 0.000369977 14 6 -0.000566171 0.000789839 -0.000610632 15 1 -0.000529758 -0.000091164 -0.000298708 16 1 -0.000349573 0.000248954 -0.000141723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720497 RMS 0.000927987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985316 RMS 0.000582979 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4103D-01 Trust test= 9.56D-01 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12803 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21836 0.21956 Eigenvalues --- 0.22001 0.22003 0.27329 0.30853 0.31460 Eigenvalues --- 0.34863 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36700 0.36806 0.37728 Eigenvalues --- 0.62905 0.67138 RFO step: Lambda=-1.02156922D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01775. Iteration 1 RMS(Cart)= 0.00953011 RMS(Int)= 0.00003838 Iteration 2 RMS(Cart)= 0.00005280 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 -0.00030 -0.00048 0.00024 -0.00024 2.05760 R2 2.05538 -0.00051 -0.00048 -0.00033 -0.00081 2.05458 R3 2.52252 -0.00199 -0.00063 -0.00173 -0.00236 2.52016 R4 2.06296 0.00001 -0.00049 0.00110 0.00061 2.06357 R5 2.84971 -0.00185 0.00003 -0.00585 -0.00582 2.84389 R6 2.07290 0.00044 -0.00041 0.00211 0.00170 2.07460 R7 2.07512 0.00058 -0.00042 0.00253 0.00211 2.07723 R8 2.93480 -0.00153 -0.00001 -0.00545 -0.00546 2.92934 R9 2.07290 0.00044 -0.00041 0.00211 0.00170 2.07460 R10 2.07512 0.00058 -0.00042 0.00253 0.00211 2.07723 R11 2.84971 -0.00185 0.00003 -0.00585 -0.00582 2.84389 R12 2.06296 0.00001 -0.00049 0.00110 0.00061 2.06357 R13 2.52252 -0.00199 -0.00063 -0.00173 -0.00236 2.52016 R14 2.05538 -0.00051 -0.00048 -0.00033 -0.00081 2.05458 R15 2.05784 -0.00030 -0.00048 0.00024 -0.00024 2.05760 A1 2.02927 0.00044 0.00001 0.00267 0.00268 2.03195 A2 2.12491 -0.00025 0.00002 -0.00159 -0.00157 2.12335 A3 2.12899 -0.00019 -0.00004 -0.00109 -0.00113 2.12787 A4 2.08340 -0.00077 0.00010 -0.00490 -0.00480 2.07860 A5 2.18553 0.00002 -0.00013 0.00037 0.00024 2.18577 A6 2.01407 0.00075 0.00003 0.00459 0.00462 2.01869 A7 1.91508 0.00003 0.00007 0.00126 0.00133 1.91641 A8 1.91866 -0.00021 0.00001 -0.00114 -0.00113 1.91753 A9 1.95956 0.00036 -0.00029 0.00337 0.00308 1.96264 A10 1.87030 -0.00024 0.00017 -0.00539 -0.00522 1.86508 A11 1.91182 -0.00009 -0.00004 0.00032 0.00028 1.91209 A12 1.88609 0.00012 0.00009 0.00116 0.00124 1.88734 A13 1.91182 -0.00009 -0.00004 0.00032 0.00028 1.91209 A14 1.88609 0.00012 0.00009 0.00116 0.00124 1.88734 A15 1.95956 0.00036 -0.00029 0.00337 0.00308 1.96264 A16 1.87030 -0.00024 0.00017 -0.00539 -0.00522 1.86508 A17 1.91508 0.00003 0.00007 0.00126 0.00133 1.91641 A18 1.91866 -0.00021 0.00001 -0.00114 -0.00113 1.91753 A19 2.01407 0.00075 0.00003 0.00459 0.00462 2.01869 A20 2.18553 0.00002 -0.00013 0.00037 0.00024 2.18577 A21 2.08340 -0.00077 0.00010 -0.00490 -0.00480 2.07860 A22 2.12899 -0.00019 -0.00004 -0.00109 -0.00113 2.12787 A23 2.12491 -0.00025 0.00002 -0.00159 -0.00157 2.12335 A24 2.02927 0.00044 0.00001 0.00267 0.00268 2.03195 D1 3.14030 0.00002 0.00002 -0.00022 -0.00020 3.14011 D2 -0.02268 0.00009 0.00006 0.00322 0.00328 -0.01940 D3 0.00294 0.00010 0.00001 0.00241 0.00242 0.00536 D4 3.12314 0.00017 0.00005 0.00584 0.00589 3.12903 D5 0.11596 0.00004 0.00004 -0.01543 -0.01539 0.10056 D6 2.16862 -0.00036 0.00030 -0.02192 -0.02163 2.14699 D7 -2.01441 -0.00011 0.00023 -0.01902 -0.01879 -2.03320 D8 -3.04627 0.00009 0.00008 -0.01222 -0.01213 -3.05840 D9 -0.99361 -0.00030 0.00035 -0.01871 -0.01836 -1.01197 D10 1.10655 -0.00005 0.00028 -0.01581 -0.01553 1.09102 D11 -1.00937 0.00022 -0.00013 0.00411 0.00399 -1.00538 D12 1.02268 -0.00005 0.00011 -0.00149 -0.00139 1.02129 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 -1.10955 -0.00027 0.00023 -0.00560 -0.00537 -1.11492 D16 1.00937 -0.00022 0.00013 -0.00411 -0.00399 1.00538 D17 1.10955 0.00027 -0.00023 0.00560 0.00537 1.11492 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02268 0.00005 -0.00011 0.00149 0.00139 -1.02129 D20 -1.10655 0.00005 -0.00028 0.01581 0.01553 -1.09102 D21 2.01441 0.00011 -0.00023 0.01902 0.01879 2.03320 D22 3.04627 -0.00009 -0.00008 0.01222 0.01213 3.05840 D23 -0.11596 -0.00004 -0.00004 0.01543 0.01539 -0.10056 D24 0.99361 0.00030 -0.00035 0.01871 0.01836 1.01197 D25 -2.16862 0.00036 -0.00030 0.02192 0.02163 -2.14699 D26 -3.12314 -0.00017 -0.00005 -0.00584 -0.00589 -3.12903 D27 0.02268 -0.00009 -0.00006 -0.00322 -0.00328 0.01940 D28 -0.00294 -0.00010 -0.00001 -0.00241 -0.00242 -0.00536 D29 -3.14030 -0.00002 -0.00002 0.00022 0.00020 -3.14011 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.026910 0.001800 NO RMS Displacement 0.009531 0.001200 NO Predicted change in Energy=-5.273789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991048 0.114206 -0.207334 2 1 0 -3.033126 1.125879 -0.607726 3 1 0 -3.910303 -0.464254 -0.256667 4 6 0 -1.872456 -0.383275 0.321609 5 1 0 -1.877658 -1.402954 0.712349 6 6 0 -0.557884 0.343447 0.414180 7 1 0 -0.681496 1.380378 0.075464 8 1 0 -0.228337 0.387414 1.461918 9 6 0 0.557884 -0.343447 -0.414180 10 1 0 0.681496 -1.380378 -0.075464 11 1 0 0.228337 -0.387414 -1.461918 12 6 0 1.872456 0.383275 -0.321609 13 1 0 1.877658 1.402954 -0.712349 14 6 0 2.991048 -0.114206 0.207334 15 1 0 3.910303 0.464254 0.256667 16 1 0 3.033126 -1.125879 0.607726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088837 0.000000 3 H 1.087235 1.849650 0.000000 4 C 1.333610 2.118576 2.119854 0.000000 5 H 2.094571 3.077775 2.439630 1.091993 0.000000 6 C 2.521729 2.789860 3.512995 1.504923 2.209213 7 H 2.648999 2.462049 3.733387 2.142299 3.095701 8 H 3.239385 3.563089 4.151596 2.144154 2.547063 9 C 3.584291 3.884808 4.472594 2.539591 2.885045 10 H 3.967209 4.512543 4.685801 2.770298 2.677765 11 H 3.491424 3.695517 4.311250 2.755779 3.192800 12 C 4.872281 4.969714 5.844897 3.876299 4.280541 13 H 5.061640 4.919706 6.098737 4.280541 4.899517 14 C 6.000799 6.204257 6.925783 4.872281 5.061640 15 H 6.925783 7.028238 7.892244 5.844897 6.098737 16 H 6.204257 6.583856 7.028238 4.969714 4.919706 6 7 8 9 10 6 C 0.000000 7 H 1.097832 0.000000 8 H 1.099223 1.764535 0.000000 9 C 1.550142 2.178850 2.161492 0.000000 10 H 2.178850 3.082580 2.513251 1.097832 0.000000 11 H 2.161492 2.513251 3.059041 1.099223 1.764535 12 C 2.539591 2.770298 2.755779 1.504923 2.142299 13 H 2.885045 2.677765 3.192800 2.209213 3.095701 14 C 3.584291 3.967209 3.491424 2.521729 2.648999 15 H 4.472594 4.685801 4.311250 3.512995 3.733387 16 H 3.884808 4.512543 3.695517 2.789860 2.462049 11 12 13 14 15 11 H 0.000000 12 C 2.144154 0.000000 13 H 2.547063 1.091993 0.000000 14 C 3.239385 1.333610 2.094571 0.000000 15 H 4.151596 2.119854 2.439630 1.087235 0.000000 16 H 3.563089 2.118576 3.077775 1.088837 1.849650 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 -2.991048 0.114206 -0.207334 2 1 0 -3.033126 1.125879 -0.607726 3 1 0 -3.910303 -0.464254 -0.256667 4 6 0 -1.872456 -0.383275 0.321609 5 1 0 -1.877658 -1.402954 0.712349 6 6 0 -0.557884 0.343447 0.414180 7 1 0 -0.681496 1.380378 0.075464 8 1 0 -0.228337 0.387414 1.461918 9 6 0 0.557884 -0.343447 -0.414180 10 1 0 0.681496 -1.380378 -0.075464 11 1 0 0.228337 -0.387414 -1.461918 12 6 0 1.872456 0.383275 -0.321609 13 1 0 1.877658 1.402954 -0.712349 14 6 0 2.991048 -0.114206 0.207334 15 1 0 3.910303 0.464254 0.256667 16 1 0 3.033126 -1.125879 0.607726 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0235904 1.3405689 1.3216239 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5603440526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000205 0.000019 Ang= -0.03 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611696017 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 -0.000270861 -0.000015595 0.000147980 2 1 0.000073531 -0.000200392 0.000023447 3 1 0.000234687 0.000087963 0.000071894 4 6 0.000271287 0.000351408 0.000047150 5 1 -0.000110007 0.000052527 -0.000234726 6 6 -0.000106064 -0.000872848 -0.000681835 7 1 0.000023285 0.000015780 0.000096129 8 1 -0.000055531 0.000240066 0.000115521 9 6 0.000106064 0.000872848 0.000681835 10 1 -0.000023285 -0.000015780 -0.000096129 11 1 0.000055531 -0.000240066 -0.000115521 12 6 -0.000271287 -0.000351408 -0.000047150 13 1 0.000110007 -0.000052527 0.000234726 14 6 0.000270861 0.000015595 -0.000147980 15 1 -0.000234687 -0.000087963 -0.000071894 16 1 -0.000073531 0.000200392 -0.000023447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872848 RMS 0.000273935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412807 RMS 0.000143334 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.03D-05 DEPred=-5.27D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 5.7354D-01 1.9165D-01 Trust test= 1.33D+00 RLast= 6.39D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00458 0.00648 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03219 0.04059 Eigenvalues --- 0.04060 0.05015 0.05405 0.09180 0.09290 Eigenvalues --- 0.12813 0.12876 0.15631 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21297 0.21947 Eigenvalues --- 0.22000 0.22028 0.27187 0.31460 0.31943 Eigenvalues --- 0.35063 0.35331 0.35424 0.35492 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37351 Eigenvalues --- 0.62905 0.68157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.92674732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53308 -0.53308 Iteration 1 RMS(Cart)= 0.01234432 RMS(Int)= 0.00005377 Iteration 2 RMS(Cart)= 0.00007607 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00020 -0.00013 -0.00041 -0.00054 2.05707 R2 2.05458 -0.00025 -0.00043 -0.00041 -0.00084 2.05374 R3 2.52016 -0.00018 -0.00126 0.00090 -0.00036 2.51980 R4 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R5 2.84389 -0.00031 -0.00310 0.00064 -0.00246 2.84143 R6 2.07460 -0.00002 0.00091 -0.00043 0.00048 2.07508 R7 2.07723 0.00010 0.00112 -0.00006 0.00107 2.07830 R8 2.92934 -0.00041 -0.00291 -0.00026 -0.00317 2.92617 R9 2.07460 -0.00002 0.00091 -0.00043 0.00048 2.07508 R10 2.07723 0.00010 0.00112 -0.00006 0.00107 2.07830 R11 2.84389 -0.00031 -0.00310 0.00064 -0.00246 2.84143 R12 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R13 2.52016 -0.00018 -0.00126 0.00090 -0.00036 2.51980 R14 2.05458 -0.00025 -0.00043 -0.00041 -0.00084 2.05374 R15 2.05760 -0.00020 -0.00013 -0.00041 -0.00054 2.05707 A1 2.03195 0.00008 0.00143 -0.00021 0.00122 2.03317 A2 2.12335 -0.00002 -0.00084 0.00041 -0.00042 2.12292 A3 2.12787 -0.00007 -0.00060 -0.00018 -0.00079 2.12708 A4 2.07860 -0.00024 -0.00256 -0.00038 -0.00294 2.07565 A5 2.18577 0.00016 0.00013 0.00114 0.00126 2.18704 A6 2.01869 0.00008 0.00246 -0.00075 0.00171 2.02040 A7 1.91641 -0.00011 0.00071 -0.00108 -0.00037 1.91604 A8 1.91753 -0.00011 -0.00060 -0.00012 -0.00073 1.91680 A9 1.96264 0.00033 0.00164 0.00212 0.00376 1.96640 A10 1.86508 -0.00007 -0.00278 -0.00131 -0.00409 1.86099 A11 1.91209 -0.00003 0.00015 0.00038 0.00053 1.91262 A12 1.88734 -0.00003 0.00066 -0.00016 0.00050 1.88784 A13 1.91209 -0.00003 0.00015 0.00038 0.00053 1.91262 A14 1.88734 -0.00003 0.00066 -0.00016 0.00050 1.88784 A15 1.96264 0.00033 0.00164 0.00212 0.00376 1.96640 A16 1.86508 -0.00007 -0.00278 -0.00131 -0.00409 1.86099 A17 1.91641 -0.00011 0.00071 -0.00108 -0.00037 1.91604 A18 1.91753 -0.00011 -0.00060 -0.00012 -0.00073 1.91680 A19 2.01869 0.00008 0.00246 -0.00075 0.00171 2.02040 A20 2.18577 0.00016 0.00013 0.00114 0.00126 2.18704 A21 2.07860 -0.00024 -0.00256 -0.00038 -0.00294 2.07565 A22 2.12787 -0.00007 -0.00060 -0.00018 -0.00079 2.12708 A23 2.12335 -0.00002 -0.00084 0.00041 -0.00042 2.12292 A24 2.03195 0.00008 0.00143 -0.00021 0.00122 2.03317 D1 3.14011 0.00005 -0.00010 0.00218 0.00208 -3.14100 D2 -0.01940 0.00007 0.00175 0.00250 0.00424 -0.01516 D3 0.00536 0.00002 0.00129 -0.00030 0.00099 0.00635 D4 3.12903 0.00004 0.00314 0.00002 0.00315 3.13219 D5 0.10056 0.00001 -0.00820 -0.01207 -0.02028 0.08028 D6 2.14699 -0.00019 -0.01153 -0.01438 -0.02590 2.12108 D7 -2.03320 -0.00009 -0.01002 -0.01325 -0.02328 -2.05648 D8 -3.05840 0.00003 -0.00646 -0.01176 -0.01822 -3.07662 D9 -1.01197 -0.00018 -0.00979 -0.01406 -0.02385 -1.03582 D10 1.09102 -0.00008 -0.00828 -0.01294 -0.02122 1.06980 D11 -1.00538 0.00006 0.00213 0.00035 0.00248 -1.00291 D12 1.02129 -0.00005 -0.00074 -0.00109 -0.00184 1.01945 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 -1.11492 -0.00011 -0.00286 -0.00144 -0.00431 -1.11923 D16 1.00538 -0.00006 -0.00213 -0.00035 -0.00248 1.00291 D17 1.11492 0.00011 0.00286 0.00144 0.00431 1.11923 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02129 0.00005 0.00074 0.00109 0.00184 -1.01945 D20 -1.09102 0.00008 0.00828 0.01294 0.02122 -1.06980 D21 2.03320 0.00009 0.01002 0.01325 0.02328 2.05648 D22 3.05840 -0.00003 0.00646 0.01176 0.01822 3.07662 D23 -0.10056 -0.00001 0.00820 0.01207 0.02028 -0.08028 D24 1.01197 0.00018 0.00979 0.01406 0.02385 1.03582 D25 -2.14699 0.00019 0.01153 0.01438 0.02590 -2.12108 D26 -3.12903 -0.00004 -0.00314 -0.00002 -0.00315 -3.13219 D27 0.01940 -0.00007 -0.00175 -0.00250 -0.00424 0.01516 D28 -0.00536 -0.00002 -0.00129 0.00030 -0.00099 -0.00635 D29 -3.14011 -0.00005 0.00010 -0.00218 -0.00208 3.14100 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.033892 0.001800 NO RMS Displacement 0.012336 0.001200 NO Predicted change in Energy=-1.823471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997337 0.116467 -0.203144 2 1 0 -3.043451 1.130695 -0.595778 3 1 0 -3.915105 -0.463723 -0.250029 4 6 0 -1.874168 -0.383074 0.313534 5 1 0 -1.877510 -1.406413 0.694414 6 6 0 -0.561620 0.344552 0.406574 7 1 0 -0.684964 1.379269 0.060256 8 1 0 -0.239761 0.400442 1.456724 9 6 0 0.561620 -0.344552 -0.406574 10 1 0 0.684964 -1.379269 -0.060256 11 1 0 0.239761 -0.400442 -1.456724 12 6 0 1.874168 0.383074 -0.313534 13 1 0 1.877510 1.406413 -0.694414 14 6 0 2.997337 -0.116467 0.203144 15 1 0 3.915105 0.463723 0.250029 16 1 0 3.043451 -1.130695 0.595778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088553 0.000000 3 H 1.086793 1.849728 0.000000 4 C 1.333419 2.117916 2.118851 0.000000 5 H 2.092555 3.075863 2.435658 1.091926 0.000000 6 C 2.521209 2.789663 3.511452 1.503622 2.209139 7 H 2.647852 2.460617 3.731851 2.141077 3.095859 8 H 3.231103 3.550594 4.143422 2.142911 2.555007 9 C 3.594454 3.899833 4.481047 2.540296 2.879076 10 H 3.977057 4.526344 4.694132 2.771512 2.671429 11 H 3.509624 3.723586 4.327012 2.757320 3.181542 12 C 4.880044 4.982126 5.851221 3.876883 4.277068 13 H 5.066501 4.929666 6.103219 4.277068 4.892954 14 C 6.012939 6.219712 6.935979 4.880044 5.066501 15 H 6.935979 7.041431 7.900786 5.851221 6.103219 16 H 6.219712 6.601824 7.041431 4.982126 4.929666 6 7 8 9 10 6 C 0.000000 7 H 1.098085 0.000000 8 H 1.099787 1.762507 0.000000 9 C 1.548465 2.177949 2.160812 0.000000 10 H 2.177949 3.082330 2.514700 1.098085 0.000000 11 H 2.160812 2.514700 3.059337 1.099787 1.762507 12 C 2.540296 2.771512 2.757320 1.503622 2.141077 13 H 2.879076 2.671429 3.181542 2.209139 3.095859 14 C 3.594454 3.977057 3.509624 2.521209 2.647852 15 H 4.481047 4.694132 4.327012 3.511452 3.731851 16 H 3.899833 4.526344 3.723586 2.789663 2.460617 11 12 13 14 15 11 H 0.000000 12 C 2.142911 0.000000 13 H 2.555007 1.091926 0.000000 14 C 3.231103 1.333419 2.092555 0.000000 15 H 4.143422 2.118851 2.435658 1.086793 0.000000 16 H 3.550594 2.117916 3.075863 1.088553 1.849728 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 -2.997337 0.116467 -0.203144 2 1 0 -3.043451 1.130695 -0.595778 3 1 0 -3.915105 -0.463723 -0.250029 4 6 0 -1.874168 -0.383074 0.313534 5 1 0 -1.877510 -1.406413 0.694414 6 6 0 -0.561620 0.344552 0.406574 7 1 0 -0.684964 1.379269 0.060256 8 1 0 -0.239761 0.400442 1.456724 9 6 0 0.561620 -0.344552 -0.406574 10 1 0 0.684964 -1.379269 -0.060256 11 1 0 0.239761 -0.400442 -1.456724 12 6 0 1.874168 0.383074 -0.313534 13 1 0 1.877510 1.406413 -0.694414 14 6 0 2.997337 -0.116467 0.203144 15 1 0 3.915105 0.463723 0.250029 16 1 0 3.043451 -1.130695 0.595778 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2005917 1.3368395 1.3169902 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5374102589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000170 0.000141 Ang= -0.03 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611717245 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 -0.000030161 0.000166974 0.000006850 2 1 -0.000050143 -0.000014891 -0.000028422 3 1 -0.000039370 0.000005468 0.000013430 4 6 -0.000209082 -0.000300739 -0.000045152 5 1 0.000120356 0.000021252 -0.000031017 6 6 0.000338743 0.000325942 0.000162874 7 1 -0.000022042 -0.000097792 -0.000046547 8 1 -0.000070155 -0.000026615 -0.000047021 9 6 -0.000338743 -0.000325942 -0.000162874 10 1 0.000022042 0.000097792 0.000046547 11 1 0.000070155 0.000026615 0.000047021 12 6 0.000209082 0.000300739 0.000045152 13 1 -0.000120356 -0.000021252 0.000031017 14 6 0.000030161 -0.000166974 -0.000006850 15 1 0.000039370 -0.000005468 -0.000013430 16 1 0.000050143 0.000014891 0.000028422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338743 RMS 0.000137509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244431 RMS 0.000066708 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-05 DEPred=-1.82D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 5.7354D-01 2.3614D-01 Trust test= 1.16D+00 RLast= 7.87D-02 DXMaxT set to 3.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00320 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04031 0.05394 0.05421 0.09198 0.09333 Eigenvalues --- 0.12841 0.12902 0.15944 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16888 0.21788 0.21943 Eigenvalues --- 0.22000 0.22030 0.27217 0.31460 0.33708 Eigenvalues --- 0.35281 0.35331 0.35424 0.35845 0.36369 Eigenvalues --- 0.36530 0.36649 0.36758 0.36806 0.37467 Eigenvalues --- 0.62905 0.69543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.35179383D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35650 -0.49156 0.13505 Iteration 1 RMS(Cart)= 0.00596858 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00000 -0.00016 0.00012 -0.00004 2.05703 R2 2.05374 0.00003 -0.00019 0.00018 -0.00001 2.05374 R3 2.51980 0.00016 0.00019 -0.00006 0.00013 2.51993 R4 2.06344 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R5 2.84143 0.00024 -0.00009 0.00039 0.00030 2.84173 R6 2.07508 -0.00007 -0.00006 0.00000 -0.00006 2.07502 R7 2.07830 -0.00007 0.00010 -0.00005 0.00005 2.07835 R8 2.92617 0.00000 -0.00039 -0.00034 -0.00074 2.92544 R9 2.07508 -0.00007 -0.00006 0.00000 -0.00006 2.07502 R10 2.07830 -0.00007 0.00010 -0.00005 0.00005 2.07835 R11 2.84143 0.00024 -0.00009 0.00039 0.00030 2.84173 R12 2.06344 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R13 2.51980 0.00016 0.00019 -0.00006 0.00013 2.51993 R14 2.05374 0.00003 -0.00019 0.00018 -0.00001 2.05374 R15 2.05707 0.00000 -0.00016 0.00012 -0.00004 2.05703 A1 2.03317 -0.00005 0.00007 -0.00015 -0.00008 2.03309 A2 2.12292 0.00007 0.00006 0.00031 0.00037 2.12330 A3 2.12708 -0.00002 -0.00013 -0.00017 -0.00030 2.12678 A4 2.07565 0.00012 -0.00040 0.00070 0.00030 2.07595 A5 2.18704 0.00000 0.00042 -0.00031 0.00011 2.18714 A6 2.02040 -0.00011 -0.00001 -0.00036 -0.00038 2.02002 A7 1.91604 -0.00001 -0.00031 0.00011 -0.00020 1.91583 A8 1.91680 -0.00002 -0.00011 -0.00048 -0.00058 1.91622 A9 1.96640 -0.00005 0.00092 -0.00081 0.00012 1.96652 A10 1.86099 0.00002 -0.00075 0.00072 -0.00003 1.86096 A11 1.91262 0.00002 0.00015 0.00013 0.00028 1.91290 A12 1.88784 0.00003 0.00001 0.00041 0.00042 1.88826 A13 1.91262 0.00002 0.00015 0.00013 0.00028 1.91290 A14 1.88784 0.00003 0.00001 0.00041 0.00042 1.88826 A15 1.96640 -0.00005 0.00092 -0.00081 0.00012 1.96652 A16 1.86099 0.00002 -0.00075 0.00072 -0.00003 1.86096 A17 1.91604 -0.00001 -0.00031 0.00011 -0.00020 1.91583 A18 1.91680 -0.00002 -0.00011 -0.00048 -0.00058 1.91622 A19 2.02040 -0.00011 -0.00001 -0.00036 -0.00038 2.02002 A20 2.18704 0.00000 0.00042 -0.00031 0.00011 2.18714 A21 2.07565 0.00012 -0.00040 0.00070 0.00030 2.07595 A22 2.12708 -0.00002 -0.00013 -0.00017 -0.00030 2.12678 A23 2.12292 0.00007 0.00006 0.00031 0.00037 2.12330 A24 2.03317 -0.00005 0.00007 -0.00015 -0.00008 2.03309 D1 -3.14100 0.00001 0.00077 -0.00083 -0.00006 -3.14106 D2 -0.01516 0.00003 0.00107 0.00112 0.00219 -0.01297 D3 0.00635 0.00001 0.00003 0.00033 0.00036 0.00671 D4 3.13219 0.00003 0.00033 0.00228 0.00261 3.13480 D5 0.08028 -0.00006 -0.00515 -0.00631 -0.01146 0.06883 D6 2.12108 -0.00004 -0.00631 -0.00564 -0.01196 2.10913 D7 -2.05648 -0.00005 -0.00576 -0.00599 -0.01175 -2.06823 D8 -3.07662 -0.00003 -0.00486 -0.00441 -0.00927 -3.08589 D9 -1.03582 -0.00002 -0.00602 -0.00375 -0.00977 -1.04559 D10 1.06980 -0.00002 -0.00547 -0.00409 -0.00956 1.06024 D11 -1.00291 -0.00002 0.00034 -0.00032 0.00002 -1.00288 D12 1.01945 0.00003 -0.00047 0.00084 0.00037 1.01982 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 -1.11923 0.00005 -0.00081 0.00116 0.00035 -1.11889 D16 1.00291 0.00002 -0.00034 0.00032 -0.00002 1.00288 D17 1.11923 -0.00005 0.00081 -0.00116 -0.00035 1.11889 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01945 -0.00003 0.00047 -0.00084 -0.00037 -1.01982 D20 -1.06980 0.00002 0.00547 0.00409 0.00956 -1.06024 D21 2.05648 0.00005 0.00576 0.00599 0.01175 2.06823 D22 3.07662 0.00003 0.00486 0.00441 0.00927 3.08589 D23 -0.08028 0.00006 0.00515 0.00631 0.01146 -0.06883 D24 1.03582 0.00002 0.00602 0.00375 0.00977 1.04559 D25 -2.12108 0.00004 0.00631 0.00564 0.01196 -2.10913 D26 -3.13219 -0.00003 -0.00033 -0.00228 -0.00261 -3.13480 D27 0.01516 -0.00003 -0.00107 -0.00112 -0.00219 0.01297 D28 -0.00635 -0.00001 -0.00003 -0.00033 -0.00036 -0.00671 D29 3.14100 -0.00001 -0.00077 0.00083 0.00006 3.14106 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015694 0.001800 NO RMS Displacement 0.005967 0.001200 NO Predicted change in Energy=-2.397923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000270 0.117585 -0.201483 2 1 0 -3.048840 1.133300 -0.589898 3 1 0 -3.917742 -0.463172 -0.247058 4 6 0 -1.874910 -0.383296 0.309275 5 1 0 -1.875927 -1.408114 0.686109 6 6 0 -0.563029 0.345742 0.403231 7 1 0 -0.686314 1.378890 0.052338 8 1 0 -0.245071 0.406246 1.454341 9 6 0 0.563029 -0.345742 -0.403231 10 1 0 0.686314 -1.378890 -0.052338 11 1 0 0.245071 -0.406246 -1.454341 12 6 0 1.874910 0.383296 -0.309275 13 1 0 1.875927 1.408114 -0.686109 14 6 0 3.000270 -0.117585 0.201483 15 1 0 3.917742 0.463172 0.247058 16 1 0 3.048840 -1.133300 0.589898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088532 0.000000 3 H 1.086790 1.849663 0.000000 4 C 1.333488 2.118180 2.118738 0.000000 5 H 2.092779 3.076150 2.435719 1.091905 0.000000 6 C 2.521483 2.790306 3.511598 1.503780 2.209011 7 H 2.647585 2.460550 3.731616 2.141046 3.095842 8 H 3.227414 3.545227 4.139947 2.142645 2.557689 9 C 3.598954 3.907429 4.485030 2.540201 2.874683 10 H 3.981530 4.533370 4.698275 2.771613 2.666690 11 H 3.517995 3.737287 4.334718 2.757750 3.175515 12 C 4.883605 4.988443 5.854502 3.877037 4.274192 13 H 5.067309 4.933366 6.104185 4.274192 4.887793 14 C 6.018651 6.227578 6.941146 4.883605 5.067309 15 H 6.941146 7.048605 7.905509 5.854502 6.104185 16 H 6.227578 6.611436 7.048605 4.988443 4.933366 6 7 8 9 10 6 C 0.000000 7 H 1.098053 0.000000 8 H 1.099814 1.762482 0.000000 9 C 1.548075 2.177787 2.160806 0.000000 10 H 2.177787 3.082274 2.514810 1.098053 0.000000 11 H 2.160806 2.514810 3.059545 1.099814 1.762482 12 C 2.540201 2.771613 2.757750 1.503780 2.141046 13 H 2.874683 2.666690 3.175515 2.209011 3.095842 14 C 3.598954 3.981530 3.517995 2.521483 2.647585 15 H 4.485030 4.698275 4.334718 3.511598 3.731616 16 H 3.907429 4.533370 3.737287 2.790306 2.460550 11 12 13 14 15 11 H 0.000000 12 C 2.142645 0.000000 13 H 2.557689 1.091905 0.000000 14 C 3.227414 1.333488 2.092779 0.000000 15 H 4.139947 2.118738 2.435719 1.086790 0.000000 16 H 3.545227 2.118180 3.076150 1.088532 1.849663 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 -3.000270 0.117585 -0.201483 2 1 0 -3.048840 1.133300 -0.589898 3 1 0 -3.917742 -0.463172 -0.247058 4 6 0 -1.874910 -0.383296 0.309275 5 1 0 -1.875927 -1.408114 0.686109 6 6 0 -0.563029 0.345742 0.403231 7 1 0 -0.686314 1.378890 0.052338 8 1 0 -0.245071 0.406246 1.454341 9 6 0 0.563029 -0.345742 -0.403231 10 1 0 0.686314 -1.378890 -0.052338 11 1 0 0.245071 -0.406246 -1.454341 12 6 0 1.874910 0.383296 -0.309275 13 1 0 1.875927 1.408114 -0.686109 14 6 0 3.000270 -0.117585 0.201483 15 1 0 3.917742 0.463172 0.247058 16 1 0 3.048840 -1.133300 0.589898 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2725659 1.3351436 1.3148124 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5036808964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000114 0.000067 Ang= -0.02 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611720818 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000028967 0.000061392 0.000040219 2 1 -0.000022946 -0.000005584 -0.000019529 3 1 -0.000039664 -0.000004754 -0.000028233 4 6 -0.000222103 -0.000136546 0.000001891 5 1 0.000078413 0.000010295 -0.000017063 6 6 0.000175838 0.000243060 0.000127286 7 1 -0.000015341 -0.000067684 -0.000028093 8 1 -0.000032869 -0.000038185 -0.000041256 9 6 -0.000175838 -0.000243060 -0.000127286 10 1 0.000015341 0.000067684 0.000028093 11 1 0.000032869 0.000038185 0.000041256 12 6 0.000222103 0.000136546 -0.000001891 13 1 -0.000078413 -0.000010295 0.000017063 14 6 -0.000028967 -0.000061392 -0.000040219 15 1 0.000039664 0.000004754 0.000028233 16 1 0.000022946 0.000005584 0.000019529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243060 RMS 0.000091316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190902 RMS 0.000044600 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.57D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.7354D-01 1.1214D-01 Trust test= 1.49D+00 RLast= 3.74D-02 DXMaxT set to 3.41D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00648 0.01704 0.01749 Eigenvalues --- 0.03139 0.03198 0.03198 0.03295 0.04027 Eigenvalues --- 0.04029 0.05282 0.05392 0.09196 0.09336 Eigenvalues --- 0.12842 0.12896 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16091 0.21735 0.21943 Eigenvalues --- 0.22000 0.22051 0.27511 0.31460 0.32239 Eigenvalues --- 0.35092 0.35331 0.35424 0.35449 0.36369 Eigenvalues --- 0.36417 0.36649 0.36707 0.36806 0.37729 Eigenvalues --- 0.62905 0.68521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.00489949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43972 -0.38597 -0.15754 0.10379 Iteration 1 RMS(Cart)= 0.00263290 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 3.86D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00002 0.00001 -0.00001 2.05701 R2 2.05374 0.00004 0.00004 0.00007 0.00011 2.05384 R3 2.51993 0.00005 0.00028 -0.00026 0.00002 2.51995 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06334 R5 2.84173 0.00019 0.00060 0.00013 0.00074 2.84247 R6 2.07502 -0.00005 -0.00018 0.00000 -0.00018 2.07484 R7 2.07835 -0.00005 -0.00014 -0.00001 -0.00015 2.07820 R8 2.92544 0.00009 0.00007 0.00008 0.00015 2.92558 R9 2.07502 -0.00005 -0.00018 0.00000 -0.00018 2.07484 R10 2.07835 -0.00005 -0.00014 -0.00001 -0.00015 2.07820 R11 2.84173 0.00019 0.00060 0.00013 0.00074 2.84247 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06334 R13 2.51993 0.00005 0.00028 -0.00026 0.00002 2.51995 R14 2.05374 0.00004 0.00004 0.00007 0.00011 2.05384 R15 2.05703 0.00000 -0.00002 0.00001 -0.00001 2.05701 A1 2.03309 -0.00004 -0.00025 -0.00001 -0.00026 2.03283 A2 2.12330 0.00002 0.00030 -0.00012 0.00019 2.12349 A3 2.12678 0.00002 -0.00006 0.00013 0.00007 2.12686 A4 2.07595 0.00008 0.00047 0.00013 0.00060 2.07655 A5 2.18714 0.00000 0.00009 -0.00010 -0.00001 2.18714 A6 2.02002 -0.00008 -0.00055 -0.00004 -0.00059 2.01943 A7 1.91583 -0.00001 -0.00025 0.00005 -0.00019 1.91564 A8 1.91622 -0.00001 -0.00018 -0.00022 -0.00040 1.91582 A9 1.96652 -0.00001 -0.00006 -0.00009 -0.00015 1.96637 A10 1.86096 0.00002 0.00031 0.00023 0.00054 1.86150 A11 1.91290 0.00000 0.00012 -0.00003 0.00010 1.91299 A12 1.88826 0.00000 0.00008 0.00007 0.00015 1.88841 A13 1.91290 0.00000 0.00012 -0.00003 0.00010 1.91299 A14 1.88826 0.00000 0.00008 0.00007 0.00015 1.88841 A15 1.96652 -0.00001 -0.00006 -0.00009 -0.00015 1.96637 A16 1.86096 0.00002 0.00031 0.00023 0.00054 1.86150 A17 1.91583 -0.00001 -0.00025 0.00005 -0.00019 1.91564 A18 1.91622 -0.00001 -0.00018 -0.00022 -0.00040 1.91582 A19 2.02002 -0.00008 -0.00055 -0.00004 -0.00059 2.01943 A20 2.18714 0.00000 0.00009 -0.00010 -0.00001 2.18714 A21 2.07595 0.00008 0.00047 0.00013 0.00060 2.07655 A22 2.12678 0.00002 -0.00006 0.00013 0.00007 2.12686 A23 2.12330 0.00002 0.00030 -0.00012 0.00019 2.12349 A24 2.03309 -0.00004 -0.00025 -0.00001 -0.00026 2.03283 D1 -3.14106 0.00002 0.00011 0.00071 0.00082 -3.14024 D2 -0.01297 0.00001 0.00085 -0.00017 0.00068 -0.01229 D3 0.00671 -0.00001 -0.00004 -0.00007 -0.00011 0.00660 D4 3.13480 -0.00002 0.00071 -0.00096 -0.00025 3.13455 D5 0.06883 -0.00002 -0.00453 -0.00045 -0.00498 0.06384 D6 2.10913 0.00000 -0.00441 -0.00027 -0.00468 2.10445 D7 -2.06823 -0.00001 -0.00447 -0.00039 -0.00486 -2.07309 D8 -3.08589 -0.00002 -0.00380 -0.00131 -0.00511 -3.09100 D9 -1.04559 -0.00001 -0.00367 -0.00113 -0.00480 -1.05039 D10 1.06024 -0.00002 -0.00373 -0.00125 -0.00498 1.05525 D11 -1.00288 -0.00002 -0.00027 -0.00001 -0.00029 -1.00317 D12 1.01982 0.00002 0.00021 0.00029 0.00050 1.02032 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 -1.11889 0.00003 0.00048 0.00030 0.00078 -1.11810 D16 1.00288 0.00002 0.00027 0.00001 0.00029 1.00317 D17 1.11889 -0.00003 -0.00048 -0.00030 -0.00078 1.11810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01982 -0.00002 -0.00021 -0.00029 -0.00050 -1.02032 D20 -1.06024 0.00002 0.00373 0.00125 0.00498 -1.05525 D21 2.06823 0.00001 0.00447 0.00039 0.00486 2.07309 D22 3.08589 0.00002 0.00380 0.00131 0.00511 3.09100 D23 -0.06883 0.00002 0.00453 0.00045 0.00498 -0.06384 D24 1.04559 0.00001 0.00367 0.00113 0.00480 1.05039 D25 -2.10913 0.00000 0.00441 0.00027 0.00468 -2.10445 D26 -3.13480 0.00002 -0.00071 0.00096 0.00025 -3.13455 D27 0.01297 -0.00001 -0.00085 0.00017 -0.00068 0.01229 D28 -0.00671 0.00001 0.00004 0.00007 0.00011 -0.00660 D29 3.14106 -0.00002 -0.00011 -0.00071 -0.00082 3.14024 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006921 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-6.508851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001714 0.118164 -0.200458 2 1 0 -3.051331 1.134471 -0.587170 3 1 0 -3.918947 -0.463042 -0.246493 4 6 0 -1.875470 -0.383237 0.307865 5 1 0 -1.874818 -1.408845 0.682447 6 6 0 -0.563545 0.346511 0.401923 7 1 0 -0.686843 1.378756 0.048677 8 1 0 -0.247135 0.408825 1.453311 9 6 0 0.563545 -0.346511 -0.401923 10 1 0 0.686843 -1.378756 -0.048677 11 1 0 0.247135 -0.408825 -1.453311 12 6 0 1.875470 0.383237 -0.307865 13 1 0 1.874818 1.408845 -0.682447 14 6 0 3.001714 -0.118164 0.200458 15 1 0 3.918947 0.463042 0.246493 16 1 0 3.051331 -1.134471 0.587170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088525 0.000000 3 H 1.086848 1.849559 0.000000 4 C 1.333499 2.118295 2.118840 0.000000 5 H 2.093125 3.076453 2.436378 1.091872 0.000000 6 C 2.521839 2.790746 3.512057 1.504169 2.208937 7 H 2.647600 2.460646 3.731735 2.141175 3.095750 8 H 3.226010 3.543112 4.139045 2.142635 2.558810 9 C 3.601053 3.910876 4.486700 2.540461 2.872285 10 H 3.983624 4.536544 4.700103 2.771936 2.664123 11 H 3.521701 3.743239 4.337694 2.758233 3.172410 12 C 4.885562 4.991566 5.856213 3.877648 4.272813 13 H 5.067418 4.934704 6.104239 4.272813 4.884883 14 C 6.021439 6.231276 6.943649 4.885562 5.067418 15 H 6.943649 7.051992 7.907798 5.856213 6.104239 16 H 6.231276 6.615864 7.051992 4.991566 4.934704 6 7 8 9 10 6 C 0.000000 7 H 1.097960 0.000000 8 H 1.099735 1.762699 0.000000 9 C 1.548153 2.177856 2.160932 0.000000 10 H 2.177856 3.082266 2.514703 1.097960 0.000000 11 H 2.160932 2.514703 3.059625 1.099735 1.762699 12 C 2.540461 2.771936 2.758233 1.504169 2.141175 13 H 2.872285 2.664123 3.172410 2.208937 3.095750 14 C 3.601053 3.983624 3.521701 2.521839 2.647600 15 H 4.486700 4.700103 4.337694 3.512057 3.731735 16 H 3.910876 4.536544 3.743239 2.790746 2.460646 11 12 13 14 15 11 H 0.000000 12 C 2.142635 0.000000 13 H 2.558810 1.091872 0.000000 14 C 3.226010 1.333499 2.093125 0.000000 15 H 4.139045 2.118840 2.436378 1.086848 0.000000 16 H 3.543112 2.118295 3.076453 1.088525 1.849559 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 -3.001714 0.118164 -0.200458 2 1 0 -3.051331 1.134471 -0.587170 3 1 0 -3.918947 -0.463042 -0.246493 4 6 0 -1.875470 -0.383237 0.307865 5 1 0 -1.874818 -1.408845 0.682447 6 6 0 -0.563545 0.346511 0.401923 7 1 0 -0.686843 1.378756 0.048677 8 1 0 -0.247135 0.408825 1.453311 9 6 0 0.563545 -0.346511 -0.401923 10 1 0 0.686843 -1.378756 -0.048677 11 1 0 0.247135 -0.408825 -1.453311 12 6 0 1.875470 0.383237 -0.307865 13 1 0 1.874818 1.408845 -0.682447 14 6 0 3.001714 -0.118164 0.200458 15 1 0 3.918947 0.463042 0.246493 16 1 0 3.051331 -1.134471 0.587170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2990334 1.3342346 1.3137109 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4754310749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000009 0.000047 Ang= 0.01 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 (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.611721538 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000013429 -0.000016683 -0.000003593 2 1 -0.000002654 0.000005665 0.000004179 3 1 -0.000007527 0.000006650 0.000000380 4 6 -0.000017191 -0.000005658 -0.000029366 5 1 0.000007198 -0.000000186 0.000007555 6 6 0.000012668 0.000019860 0.000023134 7 1 -0.000002543 -0.000006360 -0.000001019 8 1 0.000005967 -0.000002646 -0.000001287 9 6 -0.000012668 -0.000019860 -0.000023134 10 1 0.000002543 0.000006360 0.000001019 11 1 -0.000005967 0.000002646 0.000001287 12 6 0.000017191 0.000005658 0.000029366 13 1 -0.000007198 0.000000186 -0.000007555 14 6 -0.000013429 0.000016683 0.000003593 15 1 0.000007527 -0.000006650 -0.000000380 16 1 0.000002654 -0.000005665 -0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029366 RMS 0.000011384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013570 RMS 0.000005721 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.19D-07 DEPred=-6.51D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.72D-02 DXMaxT set to 3.41D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00240 0.00648 0.01705 0.01768 Eigenvalues --- 0.03140 0.03198 0.03198 0.03349 0.04029 Eigenvalues --- 0.04032 0.04837 0.05392 0.09220 0.09335 Eigenvalues --- 0.12841 0.12923 0.14566 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16098 0.21604 0.21944 Eigenvalues --- 0.22000 0.22042 0.27297 0.30062 0.31460 Eigenvalues --- 0.35059 0.35331 0.35417 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36710 0.36806 0.37826 Eigenvalues --- 0.62905 0.68116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.98605909D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89155 0.20360 -0.12262 0.02369 0.00378 Iteration 1 RMS(Cart)= 0.00008346 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 0.00000 0.00001 0.00000 0.00001 2.05702 R2 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 R3 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51994 R4 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84247 0.00001 0.00004 0.00002 0.00006 2.84252 R6 2.07484 0.00000 -0.00001 -0.00001 -0.00002 2.07482 R7 2.07820 0.00000 -0.00002 0.00001 -0.00001 2.07819 R8 2.92558 0.00000 0.00002 0.00000 0.00002 2.92560 R9 2.07484 0.00000 -0.00001 -0.00001 -0.00002 2.07482 R10 2.07820 0.00000 -0.00002 0.00001 -0.00001 2.07819 R11 2.84247 0.00001 0.00004 0.00002 0.00006 2.84252 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51994 R14 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 R15 2.05701 0.00000 0.00001 0.00000 0.00001 2.05702 A1 2.03283 -0.00001 -0.00002 -0.00002 -0.00005 2.03278 A2 2.12349 0.00000 0.00003 -0.00006 -0.00003 2.12346 A3 2.12686 0.00001 -0.00001 0.00008 0.00007 2.12693 A4 2.07655 0.00001 0.00006 0.00002 0.00008 2.07662 A5 2.18714 0.00000 -0.00002 0.00002 -0.00001 2.18713 A6 2.01943 -0.00001 -0.00004 -0.00003 -0.00007 2.01936 A7 1.91564 0.00000 0.00001 -0.00004 -0.00003 1.91561 A8 1.91582 0.00001 0.00001 0.00006 0.00008 1.91589 A9 1.96637 -0.00001 -0.00009 0.00000 -0.00008 1.96628 A10 1.86150 0.00000 0.00007 0.00000 0.00007 1.86157 A11 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91298 A12 1.88841 0.00000 0.00000 -0.00002 -0.00001 1.88840 A13 1.91299 0.00000 0.00000 -0.00001 -0.00001 1.91298 A14 1.88841 0.00000 0.00000 -0.00002 -0.00001 1.88840 A15 1.96637 -0.00001 -0.00009 0.00000 -0.00008 1.96628 A16 1.86150 0.00000 0.00007 0.00000 0.00007 1.86157 A17 1.91564 0.00000 0.00001 -0.00004 -0.00003 1.91561 A18 1.91582 0.00001 0.00001 0.00006 0.00008 1.91589 A19 2.01943 -0.00001 -0.00004 -0.00003 -0.00007 2.01936 A20 2.18714 0.00000 -0.00002 0.00002 -0.00001 2.18713 A21 2.07655 0.00001 0.00006 0.00002 0.00008 2.07662 A22 2.12686 0.00001 -0.00001 0.00008 0.00007 2.12693 A23 2.12349 0.00000 0.00003 -0.00006 -0.00003 2.12346 A24 2.03283 -0.00001 -0.00002 -0.00002 -0.00005 2.03278 D1 -3.14024 -0.00001 -0.00015 -0.00009 -0.00025 -3.14049 D2 -0.01229 0.00000 0.00001 -0.00005 -0.00004 -0.01233 D3 0.00660 0.00000 0.00001 -0.00001 0.00000 0.00660 D4 3.13455 0.00001 0.00017 0.00004 0.00020 3.13475 D5 0.06384 -0.00001 0.00007 -0.00007 -0.00001 0.06383 D6 2.10445 0.00000 0.00016 -0.00006 0.00010 2.10455 D7 -2.07309 0.00000 0.00012 -0.00003 0.00008 -2.07301 D8 -3.09100 0.00000 0.00022 -0.00003 0.00019 -3.09081 D9 -1.05039 0.00001 0.00032 -0.00001 0.00030 -1.05009 D10 1.05525 0.00000 0.00027 0.00001 0.00028 1.05554 D11 -1.00317 -0.00001 -0.00005 -0.00005 -0.00010 -1.00327 D12 1.02032 0.00000 0.00004 -0.00007 -0.00003 1.02028 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 0.00009 -0.00002 0.00007 -1.11804 D16 1.00317 0.00001 0.00005 0.00005 0.00010 1.00327 D17 1.11810 0.00000 -0.00009 0.00002 -0.00007 1.11804 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02032 0.00000 -0.00004 0.00007 0.00003 -1.02028 D20 -1.05525 0.00000 -0.00027 -0.00001 -0.00028 -1.05554 D21 2.07309 0.00000 -0.00012 0.00003 -0.00008 2.07301 D22 3.09100 0.00000 -0.00022 0.00003 -0.00019 3.09081 D23 -0.06384 0.00001 -0.00007 0.00007 0.00001 -0.06383 D24 1.05039 -0.00001 -0.00032 0.00001 -0.00030 1.05009 D25 -2.10445 0.00000 -0.00016 0.00006 -0.00010 -2.10455 D26 -3.13455 -0.00001 -0.00017 -0.00004 -0.00020 -3.13475 D27 0.01229 0.00000 -0.00001 0.00005 0.00004 0.01233 D28 -0.00660 0.00000 -0.00001 0.00001 0.00000 -0.00660 D29 3.14024 0.00001 0.00015 0.00009 0.00025 3.14049 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.337526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -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) 1.5482 -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) 116.4725 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6669 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.86 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9773 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3137 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7047 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7581 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7682 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6644 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6064 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1982 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6064 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1982 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6644 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7581 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7682 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7047 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3137 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9773 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.86 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6669 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4725 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9225 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7041 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3782 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5965 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.6579 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.5761 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.7795 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -177.101 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.1828 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.4616 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4774 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.4599 -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) -64.0627 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4774 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0627 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4599 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.4616 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.7795 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 177.101 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.6579 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 60.1828 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.5761 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5965 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7041 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3782 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001714 0.118164 -0.200458 2 1 0 -3.051331 1.134471 -0.587170 3 1 0 -3.918947 -0.463042 -0.246493 4 6 0 -1.875470 -0.383237 0.307865 5 1 0 -1.874818 -1.408845 0.682447 6 6 0 -0.563545 0.346511 0.401923 7 1 0 -0.686843 1.378756 0.048677 8 1 0 -0.247135 0.408825 1.453311 9 6 0 0.563545 -0.346511 -0.401923 10 1 0 0.686843 -1.378756 -0.048677 11 1 0 0.247135 -0.408825 -1.453311 12 6 0 1.875470 0.383237 -0.307865 13 1 0 1.874818 1.408845 -0.682447 14 6 0 3.001714 -0.118164 0.200458 15 1 0 3.918947 0.463042 0.246493 16 1 0 3.051331 -1.134471 0.587170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088525 0.000000 3 H 1.086848 1.849559 0.000000 4 C 1.333499 2.118295 2.118840 0.000000 5 H 2.093125 3.076453 2.436378 1.091872 0.000000 6 C 2.521839 2.790746 3.512057 1.504169 2.208937 7 H 2.647600 2.460646 3.731735 2.141175 3.095750 8 H 3.226010 3.543112 4.139045 2.142635 2.558810 9 C 3.601053 3.910876 4.486700 2.540461 2.872285 10 H 3.983624 4.536544 4.700103 2.771936 2.664123 11 H 3.521701 3.743239 4.337694 2.758233 3.172410 12 C 4.885562 4.991566 5.856213 3.877648 4.272813 13 H 5.067418 4.934704 6.104239 4.272813 4.884883 14 C 6.021439 6.231276 6.943649 4.885562 5.067418 15 H 6.943649 7.051992 7.907798 5.856213 6.104239 16 H 6.231276 6.615864 7.051992 4.991566 4.934704 6 7 8 9 10 6 C 0.000000 7 H 1.097960 0.000000 8 H 1.099735 1.762699 0.000000 9 C 1.548153 2.177856 2.160932 0.000000 10 H 2.177856 3.082266 2.514703 1.097960 0.000000 11 H 2.160932 2.514703 3.059625 1.099735 1.762699 12 C 2.540461 2.771936 2.758233 1.504169 2.141175 13 H 2.872285 2.664123 3.172410 2.208937 3.095750 14 C 3.601053 3.983624 3.521701 2.521839 2.647600 15 H 4.486700 4.700103 4.337694 3.512057 3.731735 16 H 3.910876 4.536544 3.743239 2.790746 2.460646 11 12 13 14 15 11 H 0.000000 12 C 2.142635 0.000000 13 H 2.558810 1.091872 0.000000 14 C 3.226010 1.333499 2.093125 0.000000 15 H 4.139045 2.118840 2.436378 1.086848 0.000000 16 H 3.543112 2.118295 3.076453 1.088525 1.849559 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 -3.001714 0.118164 -0.200458 2 1 0 -3.051331 1.134471 -0.587170 3 1 0 -3.918947 -0.463042 -0.246493 4 6 0 -1.875470 -0.383237 0.307865 5 1 0 -1.874818 -1.408845 0.682447 6 6 0 -0.563545 0.346511 0.401923 7 1 0 -0.686843 1.378756 0.048677 8 1 0 -0.247135 0.408825 1.453311 9 6 0 0.563545 -0.346511 -0.401923 10 1 0 0.686843 -1.378756 -0.048677 11 1 0 0.247135 -0.408825 -1.453311 12 6 0 1.875470 0.383237 -0.307865 13 1 0 1.874818 1.408845 -0.682447 14 6 0 3.001714 -0.118164 0.200458 15 1 0 3.918947 0.463042 0.246493 16 1 0 3.051331 -1.134471 0.587170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2990334 1.3342346 1.3137109 ********************************************************************** 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 -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55586 -0.54726 -0.47479 -0.45812 -0.43918 Alpha occ. eigenvalues -- -0.40110 -0.39953 -0.38018 -0.35057 -0.33832 Alpha occ. eigenvalues -- -0.32901 -0.25907 -0.24666 Alpha virt. eigenvalues -- 0.02001 0.02735 0.11000 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14707 0.15077 0.15790 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19137 0.20597 0.24364 0.29684 0.31246 Alpha virt. eigenvalues -- 0.37526 0.37738 0.48793 0.51654 0.53038 Alpha virt. eigenvalues -- 0.53186 0.54837 0.58053 0.60550 0.60774 Alpha virt. eigenvalues -- 0.65091 0.66980 0.67846 0.68783 0.70380 Alpha virt. eigenvalues -- 0.74660 0.76272 0.79383 0.83502 0.84894 Alpha virt. eigenvalues -- 0.86697 0.87545 0.90051 0.90135 0.93155 Alpha virt. eigenvalues -- 0.93337 0.95932 0.96571 0.99391 1.10447 Alpha virt. eigenvalues -- 1.17494 1.18885 1.30439 1.30910 1.33651 Alpha virt. eigenvalues -- 1.37833 1.47349 1.48778 1.60969 1.62211 Alpha virt. eigenvalues -- 1.67706 1.71125 1.75452 1.85542 1.90217 Alpha virt. eigenvalues -- 1.91166 1.94117 1.98908 1.99912 2.01715 Alpha virt. eigenvalues -- 2.08914 2.13619 2.20157 2.23341 2.25385 Alpha virt. eigenvalues -- 2.34877 2.35735 2.41847 2.46340 2.51978 Alpha virt. eigenvalues -- 2.59856 2.61669 2.78503 2.78799 2.85133 Alpha virt. eigenvalues -- 2.93660 4.10562 4.12822 4.18615 4.32118 Alpha virt. eigenvalues -- 4.39373 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007115 0.368711 0.365366 0.684998 -0.047487 -0.032338 2 H 0.368711 0.574884 -0.043782 -0.035250 0.006120 -0.012401 3 H 0.365366 -0.043782 0.568452 -0.024679 -0.008209 0.004904 4 C 0.684998 -0.035250 -0.024679 4.770225 0.367099 0.388391 5 H -0.047487 0.006120 -0.008209 0.367099 0.610209 -0.056944 6 C -0.032338 -0.012401 0.004904 0.388391 -0.056944 5.054582 7 H -0.006758 0.007078 0.000054 -0.037918 0.005400 0.367802 8 H 0.000791 0.000155 -0.000207 -0.032431 -0.001935 0.363132 9 C -0.001566 0.000190 -0.000103 -0.041004 -0.002125 0.351874 10 H 0.000083 0.000019 0.000005 -0.002068 0.004056 -0.038454 11 H 0.001635 0.000065 -0.000050 0.000503 -0.000168 -0.043990 12 C -0.000046 -0.000007 0.000002 0.003953 0.000031 -0.041004 13 H 0.000000 0.000000 0.000000 0.000031 0.000006 -0.002125 14 C -0.000001 0.000000 0.000000 -0.000046 0.000000 -0.001566 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000190 7 8 9 10 11 12 1 C -0.006758 0.000791 -0.001566 0.000083 0.001635 -0.000046 2 H 0.007078 0.000155 0.000190 0.000019 0.000065 -0.000007 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000050 0.000002 4 C -0.037918 -0.032431 -0.041004 -0.002068 0.000503 0.003953 5 H 0.005400 -0.001935 -0.002125 0.004056 -0.000168 0.000031 6 C 0.367802 0.363132 0.351874 -0.038454 -0.043990 -0.041004 7 H 0.597649 -0.035486 -0.038454 0.005347 -0.004588 -0.002068 8 H -0.035486 0.596215 -0.043990 -0.004588 0.006296 0.000503 9 C -0.038454 -0.043990 5.054582 0.367802 0.363132 0.388391 10 H 0.005347 -0.004588 0.367802 0.597649 -0.035486 -0.037918 11 H -0.004588 0.006296 0.363132 -0.035486 0.596215 -0.032431 12 C -0.002068 0.000503 0.388391 -0.037918 -0.032431 4.770225 13 H 0.004056 -0.000168 -0.056944 0.005400 -0.001935 0.367099 14 C 0.000083 0.001635 -0.032338 -0.006758 0.000791 0.684998 15 H 0.000005 -0.000050 0.004904 0.000054 -0.000207 -0.024679 16 H 0.000019 0.000065 -0.012401 0.007078 0.000155 -0.035250 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 0.000031 -0.000046 0.000002 -0.000007 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002125 -0.001566 -0.000103 0.000190 7 H 0.004056 0.000083 0.000005 0.000019 8 H -0.000168 0.001635 -0.000050 0.000065 9 C -0.056944 -0.032338 0.004904 -0.012401 10 H 0.005400 -0.006758 0.000054 0.007078 11 H -0.001935 0.000791 -0.000207 0.000155 12 C 0.367099 0.684998 -0.024679 -0.035250 13 H 0.610209 -0.047487 -0.008209 0.006120 14 C -0.047487 5.007115 0.365366 0.368711 15 H -0.008209 0.365366 0.568452 -0.043782 16 H 0.006120 0.368711 -0.043782 0.574884 Mulliken charges: 1 1 C -0.340505 2 H 0.134218 3 H 0.138246 4 C -0.041799 5 H 0.123946 6 C -0.301948 7 H 0.137777 8 H 0.150065 9 C -0.301948 10 H 0.137777 11 H 0.150065 12 C -0.041799 13 H 0.123946 14 C -0.340505 15 H 0.138246 16 H 0.134218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068041 4 C 0.082147 6 C -0.014106 9 C -0.014106 12 C 0.082147 14 C -0.068041 Electronic spatial extent (au): = 926.5818 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= -38.3893 YY= -36.4834 ZZ= -39.8471 XY= 0.4730 XZ= 1.0510 YZ= -1.7166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1494 YY= 1.7565 ZZ= -1.6072 XY= 0.4730 XZ= 1.0510 YZ= -1.7166 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= -1039.4358 YYYY= -101.5314 ZZZZ= -85.4481 XXXY= 11.5457 XXXZ= 24.2114 YYYX= -5.2197 YYYZ= -0.2587 ZZZX= 0.4777 ZZZY= 3.5899 XXYY= -189.6299 XXZZ= -213.2654 YYZZ= -32.0245 XXYZ= -8.3227 YYXZ= 0.7131 ZZXY= -2.1091 N-N= 2.114754310749D+02 E-N=-9.649171387557D+02 KE= 2.322229969057D+02 Symmetry AG KE= 1.176806874855D+02 Symmetry AU KE= 1.145423094203D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|6-31G(d)|C6H10|AAC211|21-Oc t-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Optimisation||0,1|C, -3.0017136727,0.1181642361,-0.2004583018|H,-3.0513308913,1.1344709703, -0.5871699866|H,-3.9189474858,-0.4630418986,-0.2464927162|C,-1.8754699 668,-0.3832365373,0.3078646913|H,-1.8748177591,-1.4088450757,0.6824466 263|C,-0.5635448896,0.3465106375,0.4019226898|H,-0.6868429071,1.378756 2455,0.048677356|H,-0.2471349874,0.4088245105,1.4533111728|C,0.5635448 896,-0.3465106375,-0.4019226898|H,0.6868429071,-1.3787562455,-0.048677 356|H,0.2471349874,-0.4088245105,-1.4533111728|C,1.8754699668,0.383236 5373,-0.3078646913|H,1.8748177591,1.4088450757,-0.6824466263|C,3.00171 36727,-0.1181642361,0.2004583018|H,3.9189474858,0.4630418986,0.2464927 162|H,3.0513308913,-1.1344709703,0.5871699866||Version=EM64W-G09RevD.0 1|State=1-AG|HF=-234.6117215|RMSD=7.046e-009|RMSF=1.138e-005|Dipole=0. ,0.,0.|Quadrupole=-0.1110568,1.3059487,-1.1948919,0.3516323,0.7813573, -1.2762808|PG=CI [X(C6H10)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:15:09 2013.