Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5864. 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 25-Nov-2013 ****************************************** %chk=H:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\Anti_2_DFT.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; ---------- Anti_2_DFT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54392 -0.16943 0.52776 C 0.54392 0.16943 -0.52776 H -0.6493 -1.24637 0.60372 H -0.20985 0.19891 1.49266 H 0.20985 -0.19891 -1.49266 H 0.6493 1.24637 -0.60372 C 1.87017 -0.45429 -0.16916 C 2.95606 0.21907 0.14665 H 1.89032 -1.53103 -0.16487 H 3.87267 -0.27433 0.40837 H 2.97482 1.29355 0.15292 C -1.87017 0.45429 0.16916 C -2.95606 -0.21907 -0.14665 H -1.89032 1.53103 0.16487 H -3.87267 0.27433 -0.40837 H -2.97482 -1.29355 -0.15292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 estimate D2E/DX2 ! ! R2 R(1,3) 1.0847 estimate D2E/DX2 ! ! R3 R(1,4) 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.5088 estimate D2E/DX2 ! ! R5 R(2,5) 1.0855 estimate D2E/DX2 ! ! R6 R(2,6) 1.0847 estimate D2E/DX2 ! ! R7 R(2,7) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.3162 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4043 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3307 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.3427 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7302 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9779 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.9689 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3307 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4043 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.3427 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7302 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9689 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9779 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.8019 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5122 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6774 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8623 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8246 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3127 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.8019 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5122 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8623 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8246 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3127 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.8169 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -58.2281 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -62.8169 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 58.955 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -58.955 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 58.2281 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 114.6261 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -64.3041 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -6.8122 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 174.2576 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -125.2923 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 55.7775 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -114.6261 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 64.3041 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 125.2923 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -55.7775 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 6.8122 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -174.2576 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.0888 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.1545 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9568 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.0888 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 1.1545 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9568 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 1 0 -0.649299 -1.246365 0.603717 4 1 0 -0.209849 0.198909 1.492657 5 1 0 0.209849 -0.198909 -1.492657 6 1 0 0.649299 1.246365 -0.603717 7 6 0 1.870168 -0.454291 -0.169159 8 6 0 2.956062 0.219074 0.146646 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 2.974819 1.293553 0.152921 12 6 0 -1.870168 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164872 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974819 -1.293553 -0.152920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553168 0.000000 3 H 1.084743 2.169903 0.000000 4 H 1.085499 2.156643 1.752754 0.000000 5 H 2.156643 1.085499 2.496013 3.040806 0.000000 6 H 2.169903 1.084743 3.059078 2.496013 1.752754 7 C 2.528766 1.508824 2.751806 2.741308 2.138580 8 C 3.542041 2.505137 3.918553 3.440224 3.225478 9 H 2.873891 2.199104 2.668605 3.186036 2.522214 10 H 4.419448 3.486234 4.629387 4.250481 4.127450 11 H 3.829143 2.763376 4.448442 3.624258 3.546889 12 C 1.508824 2.528766 2.138128 2.138580 2.741308 13 C 2.505137 3.542041 2.634298 3.225478 3.440224 14 H 2.199104 2.873891 3.073543 2.522214 3.186036 15 H 3.486234 4.419448 3.704988 4.127450 4.250481 16 H 2.763376 3.829143 2.445969 3.546889 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076939 2.072610 0.000000 10 H 3.704988 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751806 3.863948 4.832011 4.265488 5.793815 13 C 3.918553 4.832011 5.935588 5.020860 6.851473 14 H 2.668605 4.265488 5.020860 4.876298 6.044064 15 H 4.629387 5.793815 6.851473 6.044064 7.807584 16 H 4.448442 4.917166 6.128061 4.870950 6.945644 11 12 13 14 15 11 H 0.000000 12 C 4.917166 0.000000 13 C 6.128061 1.316176 0.000000 14 H 4.870950 1.076939 2.072610 0.000000 15 H 6.945644 2.091875 1.073365 2.416114 0.000000 16 H 6.494986 2.092593 1.074661 3.042269 1.824729 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 1 0 -0.649299 -1.246365 0.603717 4 1 0 -0.209849 0.198909 1.492657 5 1 0 0.209849 -0.198909 -1.492657 6 1 0 0.649299 1.246365 -0.603717 7 6 0 1.870168 -0.454291 -0.169159 8 6 0 2.956062 0.219074 0.146646 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 2.974819 1.293553 0.152921 12 6 0 -1.870168 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164872 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974819 -1.293553 -0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982989 1.3639930 1.3467953 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 213.0951681525 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 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) = -234.609545848 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -- -10.18344 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051670 0.355103 0.369319 0.364655 -0.043131 -0.038286 2 C 0.355103 5.051670 -0.038286 -0.043131 0.364655 0.369319 3 H 0.369319 -0.038286 0.594811 -0.035763 -0.004709 0.005532 4 H 0.364655 -0.043131 -0.035763 0.592130 0.006383 -0.004709 5 H -0.043131 0.364655 -0.004709 0.006383 0.592130 -0.035763 6 H -0.038286 0.369319 0.005532 -0.004709 -0.035763 0.594811 7 C -0.043176 0.389229 -0.002156 0.000366 -0.031333 -0.037321 8 C -0.002439 -0.032594 0.000078 0.002034 0.001495 -0.007225 9 H -0.001890 -0.057376 0.003950 -0.000183 -0.002380 0.005548 10 H -0.000113 0.005341 0.000005 -0.000066 -0.000224 0.000047 11 H 0.000233 -0.013611 0.000025 0.000101 0.000174 0.007238 12 C 0.389229 -0.043176 -0.037321 -0.031333 0.000366 -0.002156 13 C -0.032594 -0.002439 -0.007225 0.001495 0.002034 0.000078 14 H -0.057376 -0.001890 0.005548 -0.002380 -0.000183 0.003950 15 H 0.005341 -0.000113 0.000047 -0.000224 -0.000066 0.000005 16 H -0.013611 0.000233 0.007238 0.000174 0.000101 0.000025 7 8 9 10 11 12 1 C -0.043176 -0.002439 -0.001890 -0.000113 0.000233 0.389229 2 C 0.389229 -0.032594 -0.057376 0.005341 -0.013611 -0.043176 3 H -0.002156 0.000078 0.003950 0.000005 0.000025 -0.037321 4 H 0.000366 0.002034 -0.000183 -0.000066 0.000101 -0.031333 5 H -0.031333 0.001495 -0.002380 -0.000224 0.000174 0.000366 6 H -0.037321 -0.007225 0.005548 0.000047 0.007238 -0.002156 7 C 4.758325 0.696086 0.368943 -0.024946 -0.035493 0.004243 8 C 0.696086 4.993767 -0.049090 0.366700 0.370525 -0.000024 9 H 0.368943 -0.049090 0.610570 -0.008985 0.006650 0.000007 10 H -0.024946 0.366700 -0.008985 0.570556 -0.045744 0.000002 11 H -0.035493 0.370525 0.006650 -0.045744 0.575943 -0.000013 12 C 0.004243 -0.000024 0.000007 0.000002 -0.000013 4.758325 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696086 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368943 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024946 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035493 13 14 15 16 1 C -0.032594 -0.057376 0.005341 -0.013611 2 C -0.002439 -0.001890 -0.000113 0.000233 3 H -0.007225 0.005548 0.000047 0.007238 4 H 0.001495 -0.002380 -0.000224 0.000174 5 H 0.002034 -0.000183 -0.000066 0.000101 6 H 0.000078 0.003950 0.000005 0.000025 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696086 0.368943 -0.024946 -0.035493 13 C 4.993767 -0.049090 0.366700 0.370525 14 H -0.049090 0.610570 -0.008985 0.006650 15 H 0.366700 -0.008985 0.570556 -0.045744 16 H 0.370525 0.006650 -0.045744 0.575943 Mulliken charges: 1 1 C -0.302931 2 C -0.302931 3 H 0.138905 4 H 0.150453 5 H 0.150453 6 H 0.138905 7 C -0.042741 8 C -0.339312 9 H 0.124229 10 H 0.137427 11 H 0.133970 12 C -0.042741 13 C -0.339312 14 H 0.124229 15 H 0.137427 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 2 C -0.013573 7 C 0.081488 8 C -0.067915 12 C 0.081488 13 C -0.067915 Electronic spatial extent (au): = 908.1215 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= -38.4347 YY= -35.6250 ZZ= -40.3337 XY= -0.1189 XZ= 1.2055 YZ= 0.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3036 YY= 2.5061 ZZ= -2.2026 XY= -0.1189 XZ= 1.2055 YZ= 0.2582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8664 YYYY= -98.7775 ZZZZ= -86.3744 XXXY= -6.2774 XXXZ= 27.8164 YYYX= 0.9403 YYYZ= 0.2211 ZZZX= -0.1011 ZZZY= 1.1452 XXYY= -182.6114 XXZZ= -209.6395 YYZZ= -33.1686 XXYZ= -1.1904 YYXZ= 0.2525 ZZXY= -0.1637 N-N= 2.130951681525D+02 E-N=-9.683908073849D+02 KE= 2.325010423070D+02 Symmetry AG KE= 1.178142079915D+02 Symmetry AU KE= 1.146868343155D+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 -0.003496180 0.008569401 -0.012596389 2 6 0.003496180 -0.008569401 0.012596389 3 1 -0.000987912 -0.008112399 0.001390069 4 1 0.002863832 0.002108329 0.007793561 5 1 -0.002863832 -0.002108329 -0.007793561 6 1 0.000987912 0.008112399 -0.001390069 7 6 -0.018969186 0.001608592 -0.007117849 8 6 0.010346145 0.004719789 0.002880459 9 1 0.000412390 -0.010234460 0.000323069 10 1 0.008676940 -0.004417181 0.002548529 11 1 0.000119324 0.010003817 -0.000000867 12 6 0.018969186 -0.001608592 0.007117849 13 6 -0.010346145 -0.004719789 -0.002880459 14 1 -0.000412390 0.010234460 -0.000323069 15 1 -0.008676940 0.004417181 -0.002548529 16 1 -0.000119324 -0.010003817 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.018969186 RMS 0.007198191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022369937 RMS 0.005331805 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26741107D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351767 RMS(Int)= 0.00008667 Iteration 2 RMS(Cart)= 0.00008914 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 ClnCor: largest displacement from symmetrization is 6.43D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00005 0.00000 -0.00018 -0.00018 2.93488 R2 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R3 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R4 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R5 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R6 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R7 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84970 R8 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R9 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R10 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R11 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R12 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R13 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R14 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R15 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 A1 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A2 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A3 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A4 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A5 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A6 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A7 1.89073 -0.00107 0.00000 -0.00485 -0.00487 1.88586 A8 1.90946 -0.00025 0.00000 0.00221 0.00219 1.91165 A9 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A10 1.88025 -0.00008 0.00000 -0.00975 -0.00976 1.87048 A11 1.91932 -0.00054 0.00000 -0.00036 -0.00037 1.91895 A12 1.91948 -0.00120 0.00000 -0.00441 -0.00448 1.91500 A13 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A14 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A15 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A16 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A17 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A18 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A19 2.17820 0.00160 0.00000 0.00711 0.00711 2.18531 A20 2.01607 -0.00051 0.00000 -0.00179 -0.00179 2.01428 A21 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08340 A22 2.12690 0.00036 0.00000 0.00222 0.00222 2.12912 A23 2.12624 -0.00025 0.00000 -0.00153 -0.00153 2.12471 A24 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 D1 1.09636 0.00083 0.00000 0.01318 0.01319 1.10955 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01627 0.00031 0.00000 0.00666 0.00669 -1.00958 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09636 -0.00083 0.00000 -0.01318 -0.01319 -1.10955 D6 1.02896 -0.00052 0.00000 -0.00652 -0.00650 1.02246 D7 -1.02896 0.00052 0.00000 0.00652 0.00650 -1.02246 D8 1.01627 -0.00031 0.00000 -0.00666 -0.00669 1.00958 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00060 0.00029 0.00000 0.01146 0.01144 2.01204 D11 -1.12232 0.00035 0.00000 0.01415 0.01413 -1.10819 D12 -0.11890 -0.00060 0.00000 0.00081 0.00083 -0.11807 D13 3.04137 -0.00054 0.00000 0.00351 0.00352 3.04489 D14 -2.18676 0.00056 0.00000 0.01569 0.01569 -2.17107 D15 0.97350 0.00062 0.00000 0.01838 0.01838 0.99188 D16 -2.00060 -0.00029 0.00000 -0.01146 -0.01144 -2.01204 D17 1.12232 -0.00035 0.00000 -0.01415 -0.01413 1.10819 D18 2.18676 -0.00056 0.00000 -0.01569 -0.01569 2.17107 D19 -0.97350 -0.00062 0.00000 -0.01838 -0.01838 -0.99188 D20 0.11890 0.00060 0.00000 -0.00081 -0.00083 0.11807 D21 -3.04137 0.00054 0.00000 -0.00351 -0.00352 -3.04489 D22 3.12569 -0.00009 0.00000 -0.00311 -0.00311 3.12258 D23 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247 D24 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 D25 3.14084 -0.00001 0.00000 0.00043 0.00043 3.14127 D26 -3.12569 0.00009 0.00000 0.00311 0.00311 -3.12258 D27 0.02015 0.00006 0.00000 0.00232 0.00232 0.02247 D28 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D29 -3.14084 0.00001 0.00000 -0.00043 -0.00043 -3.14127 Item Value Threshold Converged? Maximum Force 0.022370 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078400 0.001800 NO RMS Displacement 0.023482 0.001200 NO Predicted change in Energy=-2.160643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551175 -0.168518 0.520399 2 6 0 0.551175 0.168518 -0.520399 3 1 0 -0.660828 -1.257109 0.598921 4 1 0 -0.216042 0.195110 1.500862 5 1 0 0.216042 -0.195110 -1.500862 6 1 0 0.660828 1.257109 -0.598921 7 6 0 1.879315 -0.452593 -0.167815 8 6 0 2.986476 0.224117 0.145457 9 1 0 1.898264 -1.544058 -0.158487 10 1 0 3.914157 -0.278951 0.408791 11 1 0 3.010906 1.312779 0.148193 12 6 0 -1.879315 0.452593 0.167815 13 6 0 -2.986476 -0.224117 -0.145457 14 1 0 -1.898264 1.544058 0.158487 15 1 0 -3.914157 0.278951 -0.408791 16 1 0 -3.010906 -1.312779 -0.148193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553070 0.000000 3 H 1.096914 2.180422 0.000000 4 H 1.098111 2.162134 1.766430 0.000000 5 H 2.162134 1.098111 2.511142 3.057665 0.000000 6 H 2.180422 1.096914 3.082677 2.511142 1.766430 7 C 2.541971 1.507996 2.772627 2.755817 2.147042 8 C 3.579066 2.525301 3.962636 3.477655 3.249834 9 H 2.890111 2.208743 2.684206 3.201318 2.539981 10 H 4.468091 3.517567 4.682247 4.298360 4.162915 11 H 3.875719 2.794035 4.504345 3.673159 3.578321 12 C 1.507996 2.541971 2.143279 2.147042 2.755817 13 C 2.525301 3.579066 2.651378 3.249834 3.477655 14 H 2.208743 2.890111 3.093827 2.539981 3.201318 15 H 3.517567 4.468091 3.736190 4.162915 4.298360 16 H 2.794035 3.875719 2.466606 3.578321 3.673159 6 7 8 9 10 6 H 0.000000 7 C 2.143279 0.000000 8 C 2.651378 1.334871 0.000000 9 H 3.093827 1.091670 2.098340 0.000000 10 H 3.736190 2.122077 1.087666 2.446656 0.000000 11 H 2.466606 2.120589 1.088940 3.081160 1.848616 12 C 2.772627 3.880633 4.871203 4.285229 5.844446 13 C 3.962636 4.871203 5.996807 5.059950 6.923073 14 H 2.684206 4.285229 5.059950 4.904137 6.096742 15 H 4.682247 5.844446 6.923073 6.096742 7.890641 16 H 4.504345 4.965337 6.198135 4.914626 7.023926 11 12 13 14 15 11 H 0.000000 12 C 4.965337 0.000000 13 C 6.198135 1.334871 0.000000 14 H 4.914626 1.091670 2.098340 0.000000 15 H 7.023926 2.122077 1.087666 2.446656 0.000000 16 H 6.575989 2.120589 1.088940 3.081160 1.848616 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 -0.551175 -0.168518 0.520399 2 6 0 0.551175 0.168518 -0.520399 3 1 0 -0.660828 -1.257109 0.598921 4 1 0 -0.216042 0.195110 1.500862 5 1 0 0.216042 -0.195110 -1.500862 6 1 0 0.660828 1.257109 -0.598921 7 6 0 1.879315 -0.452593 -0.167815 8 6 0 2.986476 0.224117 0.145457 9 1 0 1.898264 -1.544058 -0.158487 10 1 0 3.914157 -0.278951 0.408791 11 1 0 3.010906 1.312779 0.148193 12 6 0 -1.879315 0.452593 0.167815 13 6 0 -2.986476 -0.224117 -0.145457 14 1 0 -1.898264 1.544058 0.158487 15 1 0 -3.914157 0.278951 -0.408791 16 1 0 -3.010906 -1.312779 -0.148193 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8587205 1.3409791 1.3228933 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 211.4216547887 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= 2.50D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\Anti_2_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000090 -0.000311 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) = -234.611611011 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.001005448 0.001729434 -0.002999305 2 6 0.001005448 -0.001729434 0.002999305 3 1 0.000180774 -0.000449831 0.000385053 4 1 -0.000054133 -0.000281519 0.000770472 5 1 0.000054133 0.000281519 -0.000770472 6 1 -0.000180774 0.000449831 -0.000385053 7 6 -0.000933445 0.001788582 -0.000349982 8 6 -0.000556675 -0.000966146 -0.000251199 9 1 0.000665967 0.000001196 0.000371574 10 1 -0.000530944 -0.000030586 -0.000319128 11 1 -0.000346472 -0.000285208 -0.000044293 12 6 0.000933445 -0.001788582 0.000349982 13 6 0.000556675 0.000966146 0.000251199 14 1 -0.000665967 -0.000001196 -0.000371574 15 1 0.000530944 0.000030586 0.000319128 16 1 0.000346472 0.000285208 0.000044293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999305 RMS 0.000929284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982107 RMS 0.000582713 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= 1.12D-01 DXNew= 5.0454D-01 3.3633D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04090 Eigenvalues --- 0.04091 0.05360 0.05419 0.09240 0.09251 Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22006 0.27279 0.30874 0.31469 Eigenvalues --- 0.34864 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36370 0.36647 0.36698 0.36808 0.37730 Eigenvalues --- 0.62894 0.67121 RFO step: Lambda=-9.91294659D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01793. Iteration 1 RMS(Cart)= 0.00883986 RMS(Int)= 0.00003418 Iteration 2 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 5.06D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93488 -0.00154 0.00000 -0.00553 -0.00553 2.92935 R2 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R3 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R4 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R5 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R6 2.07287 0.00045 -0.00041 0.00214 0.00173 2.07459 R7 2.84970 -0.00184 0.00003 -0.00580 -0.00578 2.84392 R8 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R9 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R10 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R11 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R12 2.52254 -0.00198 -0.00063 -0.00174 -0.00237 2.52017 R13 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R14 2.05539 -0.00052 -0.00048 -0.00034 -0.00082 2.05457 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 A1 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A2 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A3 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A4 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A5 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A6 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A7 1.88586 0.00013 0.00009 0.00124 0.00133 1.88719 A8 1.91165 -0.00008 -0.00004 0.00042 0.00038 1.91203 A9 1.95958 0.00037 -0.00029 0.00343 0.00314 1.96271 A10 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A11 1.91895 -0.00022 0.00001 -0.00119 -0.00119 1.91776 A12 1.91500 0.00002 0.00008 0.00116 0.00123 1.91623 A13 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A14 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A15 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A16 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A17 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A18 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A19 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A20 2.01428 0.00077 0.00003 0.00466 0.00469 2.01897 A21 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A22 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A23 2.12471 -0.00026 0.00003 -0.00163 -0.00161 2.12310 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 1.10955 0.00027 -0.00024 0.00561 0.00538 1.11493 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00958 0.00022 -0.00012 0.00409 0.00397 -1.00560 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10955 -0.00027 0.00024 -0.00561 -0.00538 -1.11493 D6 1.02246 -0.00005 0.00012 -0.00152 -0.00140 1.02106 D7 -1.02246 0.00005 -0.00012 0.00152 0.00140 -1.02106 D8 1.00958 -0.00022 0.00012 -0.00409 -0.00397 1.00560 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.01204 0.00010 -0.00021 0.01760 0.01740 2.02944 D11 -1.10819 0.00005 -0.00025 0.01435 0.01409 -1.09409 D12 -0.11807 -0.00006 -0.00001 0.01391 0.01390 -0.10417 D13 3.04489 -0.00011 -0.00006 0.01066 0.01059 3.05548 D14 -2.17107 0.00036 -0.00028 0.02062 0.02034 -2.15073 D15 0.99188 0.00030 -0.00033 0.01737 0.01703 1.00892 D16 -2.01204 -0.00010 0.00021 -0.01760 -0.01740 -2.02944 D17 1.10819 -0.00005 0.00025 -0.01435 -0.01409 1.09409 D18 2.17107 -0.00036 0.00028 -0.02062 -0.02034 2.15073 D19 -0.99188 -0.00030 0.00033 -0.01737 -0.01703 -1.00892 D20 0.11807 0.00006 0.00001 -0.01391 -0.01390 0.10417 D21 -3.04489 0.00011 0.00006 -0.01066 -0.01059 -3.05548 D22 3.12258 0.00017 0.00006 0.00588 0.00593 3.12851 D23 -0.02247 0.00008 0.00004 0.00310 0.00314 -0.01934 D24 0.00313 0.00010 0.00001 0.00240 0.00241 0.00554 D25 3.14127 0.00001 -0.00001 -0.00038 -0.00038 3.14088 D26 -3.12258 -0.00017 -0.00006 -0.00588 -0.00593 -3.12851 D27 0.02247 -0.00008 -0.00004 -0.00310 -0.00314 0.01934 D28 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00554 D29 -3.14127 -0.00001 0.00001 0.00038 0.00038 -3.14088 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025307 0.001800 NO RMS Displacement 0.008841 0.001200 NO Predicted change in Energy=-5.111620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553839 -0.170918 0.514574 2 6 0 0.553839 0.170918 -0.514574 3 1 0 -0.662709 -1.260813 0.588762 4 1 0 -0.225313 0.184689 1.501434 5 1 0 0.225313 -0.184688 -1.501434 6 1 0 0.662709 1.260813 -0.588762 7 6 0 1.878166 -0.450626 -0.161470 8 6 0 2.987600 0.224009 0.142767 9 1 0 1.899161 -1.542291 -0.145095 10 1 0 3.914817 -0.281098 0.402004 11 1 0 3.013443 1.312510 0.138856 12 6 0 -1.878166 0.450626 0.161470 13 6 0 -2.987600 -0.224009 -0.142767 14 1 0 -1.899161 1.542291 0.145095 15 1 0 -3.914817 0.281098 -0.402004 16 1 0 -3.013443 -1.312510 -0.138856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550144 0.000000 3 H 1.097828 2.178805 0.000000 4 H 1.099217 2.161378 1.764584 0.000000 5 H 2.161378 1.099217 2.513075 3.058875 0.000000 6 H 2.178805 1.097828 3.082513 2.513075 1.764584 7 C 2.539669 1.504939 2.770433 2.755630 2.144330 8 C 3.582736 2.521529 3.965900 3.488600 3.240472 9 H 2.886700 2.209410 2.679730 3.194824 2.546470 10 H 4.471431 3.512920 4.684918 4.308872 4.152687 11 H 3.881652 2.789240 4.509822 3.690276 3.564523 12 C 1.504939 2.539669 2.142180 2.144330 2.755630 13 C 2.521529 3.582736 2.648625 3.240472 3.488600 14 H 2.209410 2.886700 3.095649 2.546470 3.194824 15 H 3.512920 4.471431 3.733003 4.152687 4.308872 16 H 2.789240 3.881652 2.461312 3.564523 3.690276 6 7 8 9 10 6 H 0.000000 7 C 2.142180 0.000000 8 C 2.648625 1.333617 0.000000 9 H 3.095649 1.091990 2.094607 0.000000 10 H 3.733003 2.119950 1.087229 2.439834 0.000000 11 H 2.461312 2.118418 1.088814 3.077684 1.849677 12 C 2.770433 3.876413 4.871076 4.281810 5.843965 13 C 3.965900 4.871076 5.998771 5.061453 6.924116 14 H 2.679730 4.281810 5.061453 4.901643 6.098613 15 H 4.684918 5.843965 6.924116 6.098613 7.890858 16 H 4.509822 4.967011 6.201026 4.917979 7.025463 11 12 13 14 15 11 H 0.000000 12 C 4.967011 0.000000 13 C 6.201026 1.333617 0.000000 14 H 4.917979 1.091990 2.094607 0.000000 15 H 7.025463 2.119950 1.087229 2.439834 0.000000 16 H 6.579606 2.118418 1.088814 3.077684 1.849677 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 -0.553839 -0.170918 0.514574 2 6 0 0.553839 0.170918 -0.514574 3 1 0 -0.662709 -1.260813 0.588762 4 1 0 -0.225313 0.184689 1.501434 5 1 0 0.225313 -0.184689 -1.501434 6 1 0 0.662709 1.260813 -0.588762 7 6 0 1.878166 -0.450626 -0.161470 8 6 0 2.987600 0.224009 0.142767 9 1 0 1.899161 -1.542291 -0.145095 10 1 0 3.914817 -0.281098 0.402004 11 1 0 3.013443 1.312510 0.138856 12 6 0 -1.878166 0.450626 0.161470 13 6 0 -2.987600 -0.224009 -0.142767 14 1 0 -1.899161 1.542291 0.145095 15 1 0 -3.914817 0.281098 -0.402004 16 1 0 -3.013443 -1.312510 -0.138856 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9998600 1.3411949 1.3223532 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 211.5726011435 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:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\Anti_2_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000186 -0.000077 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) = -234.611678662 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 -0.000106066 0.000552135 -0.000967959 2 6 0.000106066 -0.000552135 0.000967959 3 1 0.000020062 0.000014498 0.000096436 4 1 -0.000048686 -0.000185065 0.000194270 5 1 0.000048686 0.000185065 -0.000194270 6 1 -0.000020062 -0.000014498 -0.000096436 7 6 -0.000279157 0.000291539 -0.000185613 8 6 0.000272226 -0.000059628 -0.000123825 9 1 0.000113779 0.000137564 0.000179294 10 1 -0.000232413 0.000051068 -0.000103758 11 1 -0.000070882 -0.000191704 0.000049471 12 6 0.000279157 -0.000291539 0.000185613 13 6 -0.000272226 0.000059628 0.000123825 14 1 -0.000113779 -0.000137564 -0.000179294 15 1 0.000232413 -0.000051068 0.000103758 16 1 0.000070882 0.000191704 -0.000049471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967959 RMS 0.000274114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416950 RMS 0.000141950 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= -6.77D-05 DEPred=-5.11D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6564D-01 1.7844D-01 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00474 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04060 Eigenvalues --- 0.04060 0.04986 0.05406 0.09165 0.09291 Eigenvalues --- 0.12813 0.12878 0.15564 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21277 0.21948 Eigenvalues --- 0.22000 0.22038 0.27104 0.31469 0.31901 Eigenvalues --- 0.35063 0.35338 0.35427 0.35487 0.36367 Eigenvalues --- 0.36432 0.36647 0.36713 0.36808 0.37343 Eigenvalues --- 0.62894 0.68140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72942667D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50665 -0.50665 Iteration 1 RMS(Cart)= 0.01142023 RMS(Int)= 0.00004638 Iteration 2 RMS(Cart)= 0.00006546 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 1.59D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92935 -0.00042 -0.00280 -0.00034 -0.00314 2.92621 R2 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R3 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R4 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R5 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R6 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R7 2.84392 -0.00031 -0.00293 0.00057 -0.00236 2.84156 R8 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R9 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R10 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R12 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R13 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R14 2.05457 -0.00025 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 A1 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A2 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A3 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A4 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A5 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A6 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A7 1.88719 -0.00004 0.00067 -0.00017 0.00050 1.88769 A8 1.91203 -0.00003 0.00019 0.00037 0.00056 1.91259 A9 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A10 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A11 1.91776 -0.00011 -0.00060 -0.00011 -0.00072 1.91704 A12 1.91623 -0.00012 0.00062 -0.00105 -0.00044 1.91579 A13 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A14 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A15 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A16 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A17 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A18 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A19 2.18543 0.00015 0.00006 0.00107 0.00113 2.18656 A20 2.01897 0.00009 0.00238 -0.00063 0.00175 2.02071 A21 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00037 -0.00045 2.12265 A24 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 D1 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00560 0.00006 0.00201 0.00038 0.00240 -1.00321 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D6 1.02106 -0.00006 -0.00071 -0.00111 -0.00183 1.01923 D7 -1.02106 0.00006 0.00071 0.00111 0.00183 -1.01923 D8 1.00560 -0.00006 -0.00201 -0.00038 -0.00240 1.00321 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.02944 0.00009 0.00882 0.01267 0.02149 2.05093 D11 -1.09409 0.00007 0.00714 0.01238 0.01952 -1.07457 D12 -0.10417 -0.00002 0.00704 0.01148 0.01852 -0.08565 D13 3.05548 -0.00004 0.00536 0.01119 0.01655 3.07203 D14 -2.15073 0.00019 0.01030 0.01380 0.02411 -2.12663 D15 1.00892 0.00018 0.00863 0.01351 0.02214 1.03105 D16 -2.02944 -0.00009 -0.00882 -0.01267 -0.02149 -2.05093 D17 1.09409 -0.00007 -0.00714 -0.01238 -0.01952 1.07457 D18 2.15073 -0.00019 -0.01030 -0.01380 -0.02411 2.12663 D19 -1.00892 -0.00018 -0.00863 -0.01351 -0.02214 -1.03105 D20 0.10417 0.00002 -0.00704 -0.01148 -0.01852 0.08565 D21 -3.05548 0.00004 -0.00536 -0.01119 -0.01655 -3.07203 D22 3.12851 0.00004 0.00300 -0.00002 0.00298 3.13149 D23 -0.01934 0.00007 0.00159 0.00236 0.00395 -0.01539 D24 0.00554 0.00002 0.00122 -0.00031 0.00091 0.00645 D25 3.14088 0.00005 -0.00019 0.00207 0.00188 -3.14043 D26 -3.12851 -0.00004 -0.00300 0.00002 -0.00298 -3.13149 D27 0.01934 -0.00007 -0.00159 -0.00236 -0.00395 0.01539 D28 -0.00554 -0.00002 -0.00122 0.00031 -0.00091 -0.00645 D29 -3.14088 -0.00005 0.00019 -0.00207 -0.00188 3.14043 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031232 0.001800 NO RMS Displacement 0.011413 0.001200 NO Predicted change in Energy=-1.661384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557331 -0.174439 0.508332 2 6 0 0.557331 0.174439 -0.508332 3 1 0 -0.666109 -1.265060 0.575394 4 1 0 -0.235842 0.171554 1.501508 5 1 0 0.235842 -0.171554 -1.501508 6 1 0 0.666109 1.265060 -0.575394 7 6 0 1.879777 -0.447729 -0.154597 8 6 0 2.993430 0.224576 0.138375 9 1 0 1.899277 -1.539163 -0.128568 10 1 0 3.919334 -0.282830 0.395983 11 1 0 3.022877 1.312654 0.126966 12 6 0 -1.879777 0.447729 0.154597 13 6 0 -2.993430 -0.224576 -0.138375 14 1 0 -1.899277 1.539163 0.128568 15 1 0 -3.919334 0.282830 -0.395983 16 1 0 -3.022877 -1.312654 -0.126966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548481 0.000000 3 H 1.098082 2.177941 0.000000 4 H 1.099757 2.160692 1.762577 0.000000 5 H 2.160692 1.099757 2.514517 3.059137 0.000000 6 H 2.177941 1.098082 3.082308 2.514517 1.762577 7 C 2.540404 1.503691 2.771723 2.757179 2.143120 8 C 3.592212 2.520977 3.975202 3.505587 3.232712 9 H 2.881498 2.209405 2.674304 3.184719 2.553886 10 H 4.479386 3.511402 4.692894 4.323672 4.144993 11 H 3.895481 2.788916 4.522645 3.716279 3.552796 12 C 1.503691 2.540404 2.140959 2.143120 2.757179 13 C 2.520977 3.592212 2.647356 3.232712 3.505587 14 H 2.209405 2.881498 3.095807 2.553886 3.184719 15 H 3.511402 4.479386 3.731355 4.144993 4.323672 16 H 2.788916 3.895481 2.459660 3.552796 3.716279 6 7 8 9 10 6 H 0.000000 7 C 2.140959 0.000000 8 C 2.647356 1.333436 0.000000 9 H 3.095807 1.091918 2.092655 0.000000 10 H 3.731355 2.118991 1.086794 2.436012 0.000000 11 H 2.459660 2.117759 1.088536 3.075814 1.849750 12 C 2.771723 3.877072 4.878340 4.278921 5.849929 13 C 3.975202 4.878340 6.010060 5.066243 6.933631 14 H 2.674304 4.278921 5.066243 4.896041 6.103065 15 H 4.692894 5.849929 6.933631 6.103065 7.898854 16 H 4.522645 4.978440 6.215258 4.927363 7.037635 11 12 13 14 15 11 H 0.000000 12 C 4.978440 0.000000 13 C 6.215258 1.333436 0.000000 14 H 4.927363 1.091918 2.092655 0.000000 15 H 7.037635 2.118991 1.086794 2.436012 0.000000 16 H 6.596049 2.117759 1.088536 3.075814 1.849750 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 -0.557331 -0.174439 0.508332 2 6 0 0.557331 0.174439 -0.508332 3 1 0 -0.666109 -1.265060 0.575394 4 1 0 -0.235842 0.171554 1.501508 5 1 0 0.235842 -0.171554 -1.501508 6 1 0 0.666109 1.265060 -0.575394 7 6 0 1.879777 -0.447729 -0.154597 8 6 0 2.993430 0.224576 0.138375 9 1 0 1.899277 -1.539163 -0.128568 10 1 0 3.919334 -0.282830 0.395983 11 1 0 3.022877 1.312654 0.126966 12 6 0 -1.879777 0.447729 0.154597 13 6 0 -2.993430 -0.224576 -0.138375 14 1 0 -1.899277 1.539163 0.128568 15 1 0 -3.919334 0.282830 -0.395983 16 1 0 -3.022877 -1.312654 -0.126966 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1647966 1.3376969 1.3180294 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 211.5525417577 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:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\Anti_2_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000102 -0.000175 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) = -234.611698182 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000320540 -0.000224869 0.000254713 2 6 -0.000320540 0.000224869 -0.000254713 3 1 -0.000021448 0.000066919 -0.000082908 4 1 -0.000065304 -0.000002313 -0.000046661 5 1 0.000065304 0.000002313 0.000046661 6 1 0.000021448 -0.000066919 0.000082908 7 6 0.000191247 -0.000246492 0.000140595 8 6 0.000031310 0.000151867 -0.000070686 9 1 -0.000113926 0.000030585 0.000014551 10 1 0.000037959 -0.000000641 -0.000022090 11 1 0.000048370 -0.000002074 0.000031039 12 6 -0.000191247 0.000246492 -0.000140595 13 6 -0.000031310 -0.000151867 0.000070686 14 1 0.000113926 -0.000030585 -0.000014551 15 1 -0.000037959 0.000000641 0.000022090 16 1 -0.000048370 0.000002074 -0.000031039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320540 RMS 0.000129414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226040 RMS 0.000063362 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= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6564D-01 2.1824D-01 Trust test= 1.17D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04032 0.05394 0.05430 0.09182 0.09334 Eigenvalues --- 0.12841 0.12905 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16887 0.21788 0.21943 Eigenvalues --- 0.22000 0.22047 0.27152 0.31469 0.33662 Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36524 0.36647 0.36755 0.36808 0.37482 Eigenvalues --- 0.62894 0.69598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.92657778D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36538 -0.48889 0.12351 Iteration 1 RMS(Cart)= 0.00611881 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 2.19D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92621 0.00000 -0.00047 -0.00033 -0.00079 2.92541 R2 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R3 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R4 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R5 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R6 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R7 2.84156 0.00023 -0.00015 0.00035 0.00020 2.84176 R8 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R11 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51995 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A2 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A3 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A4 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A5 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A6 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A7 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A8 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A9 1.96644 -0.00004 0.00098 -0.00077 0.00021 1.96665 A10 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A11 1.91704 -0.00002 -0.00012 -0.00046 -0.00058 1.91646 A12 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91557 A13 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A14 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A15 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A16 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A17 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A18 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A19 2.18656 0.00000 0.00040 -0.00029 0.00011 2.18667 A20 2.02071 -0.00011 0.00006 -0.00035 -0.00029 2.02043 A21 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A22 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00004 0.00032 0.00036 2.12301 A24 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 D1 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11892 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00321 -0.00002 0.00038 -0.00032 0.00006 -1.00315 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11892 D6 1.01923 0.00003 -0.00049 0.00079 0.00030 1.01953 D7 -1.01923 -0.00003 0.00049 -0.00079 -0.00030 -1.01953 D8 1.00321 0.00002 -0.00038 0.00032 -0.00006 1.00315 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.05093 0.00005 0.00570 0.00632 0.01202 2.06295 D11 -1.07457 0.00002 0.00539 0.00440 0.00979 -1.06478 D12 -0.08565 0.00006 0.00505 0.00661 0.01166 -0.07399 D13 3.07203 0.00003 0.00474 0.00470 0.00944 3.08147 D14 -2.12663 0.00004 0.00630 0.00600 0.01229 -2.11433 D15 1.03105 0.00002 0.00599 0.00408 0.01007 1.04112 D16 -2.05093 -0.00005 -0.00570 -0.00632 -0.01202 -2.06295 D17 1.07457 -0.00002 -0.00539 -0.00440 -0.00979 1.06478 D18 2.12663 -0.00004 -0.00630 -0.00600 -0.01229 2.11433 D19 -1.03105 -0.00002 -0.00599 -0.00408 -0.01007 -1.04112 D20 0.08565 -0.00006 -0.00505 -0.00661 -0.01166 0.07399 D21 -3.07203 -0.00003 -0.00474 -0.00470 -0.00944 -3.08147 D22 3.13149 0.00003 0.00036 0.00229 0.00265 3.13414 D23 -0.01539 0.00003 0.00106 0.00111 0.00216 -0.01322 D24 0.00645 0.00001 0.00004 0.00033 0.00036 0.00681 D25 -3.14043 0.00000 0.00073 -0.00085 -0.00012 -3.14055 D26 -3.13149 -0.00003 -0.00036 -0.00229 -0.00265 -3.13414 D27 0.01539 -0.00003 -0.00106 -0.00111 -0.00216 0.01322 D28 -0.00645 -0.00001 -0.00004 -0.00033 -0.00036 -0.00681 D29 3.14043 0.00000 -0.00073 0.00085 0.00012 3.14055 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016147 0.001800 NO RMS Displacement 0.006117 0.001200 NO Predicted change in Energy=-2.461268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558784 -0.176839 0.505582 2 6 0 0.558784 0.176839 -0.505582 3 1 0 -0.667560 -1.267732 0.567728 4 1 0 -0.241216 0.165010 1.501499 5 1 0 0.241216 -0.165010 -1.501499 6 1 0 0.667560 1.267732 -0.567728 7 6 0 1.880517 -0.446318 -0.150476 8 6 0 2.996412 0.225046 0.136365 9 1 0 1.897747 -1.537656 -0.120023 10 1 0 3.922018 -0.283407 0.392938 11 1 0 3.028347 1.312972 0.120332 12 6 0 -1.880517 0.446318 0.150476 13 6 0 -2.996412 -0.225046 -0.136365 14 1 0 -1.897747 1.537656 0.120023 15 1 0 -3.922018 0.283407 -0.392938 16 1 0 -3.028347 -1.312972 -0.120332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548063 0.000000 3 H 1.098063 2.177774 0.000000 4 H 1.099800 2.160674 1.762512 0.000000 5 H 2.160674 1.099800 2.514671 3.059354 0.000000 6 H 2.177774 1.098063 3.082270 2.514671 1.762512 7 C 2.540319 1.503796 2.771866 2.757625 2.142826 8 C 3.596839 2.521200 3.979843 3.514175 3.228908 9 H 2.877108 2.209292 2.669581 3.178611 2.556703 10 H 4.483484 3.511482 4.697198 4.331569 4.141402 11 H 3.903263 2.789500 4.529893 3.730345 3.547233 12 C 1.503796 2.540319 2.140872 2.142826 2.757625 13 C 2.521200 3.596839 2.646977 3.228908 3.514175 14 H 2.209292 2.877108 3.095804 2.556703 3.178611 15 H 3.511482 4.483484 3.731006 4.141402 4.331569 16 H 2.789500 3.903263 2.459428 3.547233 3.730345 6 7 8 9 10 6 H 0.000000 7 C 2.140872 0.000000 8 C 2.646977 1.333502 0.000000 9 H 3.095804 1.091898 2.092825 0.000000 10 H 3.731006 2.118859 1.086785 2.435968 0.000000 11 H 2.459428 2.118007 1.088513 3.076053 1.849700 12 C 2.771866 3.877209 4.881966 4.276050 5.853264 13 C 3.979843 4.881966 6.015887 5.067150 6.938893 14 H 2.669581 4.276050 5.067150 4.890904 6.104131 15 H 4.697198 5.853264 6.938893 6.104131 7.903655 16 H 4.529893 4.984871 6.223271 4.931216 7.044928 11 12 13 14 15 11 H 0.000000 12 C 4.984871 0.000000 13 C 6.223271 1.333502 0.000000 14 H 4.931216 1.091898 2.092825 0.000000 15 H 7.044928 2.118859 1.086785 2.435968 0.000000 16 H 6.605834 2.118007 1.088513 3.076053 1.849700 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 -0.558784 -0.176839 0.505582 2 6 0 0.558784 0.176839 -0.505582 3 1 0 -0.667560 -1.267732 0.567728 4 1 0 -0.241216 0.165010 1.501499 5 1 0 0.241216 -0.165010 -1.501499 6 1 0 0.667560 1.267732 -0.567728 7 6 0 1.880517 -0.446318 -0.150476 8 6 0 2.996412 0.225046 0.136365 9 1 0 1.897747 -1.537656 -0.120023 10 1 0 3.922018 -0.283407 0.392938 11 1 0 3.028347 1.312972 0.120332 12 6 0 -1.880517 0.446318 0.150476 13 6 0 -2.996412 -0.225046 -0.136365 14 1 0 -1.897747 1.537656 0.120023 15 1 0 -3.922018 0.283407 -0.392938 16 1 0 -3.028347 -1.312972 -0.120332 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389435 1.3359606 1.3158091 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 211.5195891352 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:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\Anti_2_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000084 -0.000106 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) = -234.611701871 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000178196 -0.000188120 0.000226999 2 6 -0.000178196 0.000188120 -0.000226999 3 1 -0.000014434 0.000051533 -0.000060547 4 1 -0.000031189 0.000014227 -0.000053987 5 1 0.000031189 -0.000014227 0.000053987 6 1 0.000014434 -0.000051533 0.000060547 7 6 0.000225508 -0.000129293 0.000048804 8 6 -0.000029434 0.000046777 -0.000065800 9 1 -0.000081385 0.000015503 0.000004381 10 1 0.000043010 0.000005973 0.000021398 11 1 0.000024839 0.000004790 0.000021237 12 6 -0.000225508 0.000129293 -0.000048804 13 6 0.000029434 -0.000046777 0.000065800 14 1 0.000081385 -0.000015503 -0.000004381 15 1 -0.000043010 -0.000005973 -0.000021398 16 1 -0.000024839 -0.000004790 -0.000021237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226999 RMS 0.000095076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195636 RMS 0.000046455 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= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6564D-01 1.1474D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03142 0.03198 0.03198 0.03294 0.04027 Eigenvalues --- 0.04029 0.05334 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16174 0.21762 0.21943 Eigenvalues --- 0.22000 0.22074 0.27491 0.31469 0.32538 Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37814 Eigenvalues --- 0.62894 0.68556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.26542140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50862 -0.46040 -0.15746 0.10924 Iteration 1 RMS(Cart)= 0.00309846 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.74D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92541 0.00009 0.00005 0.00010 0.00015 2.92557 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R4 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R5 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84176 0.00020 0.00062 0.00013 0.00075 2.84251 R8 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R12 2.51995 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A2 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A3 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A4 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A5 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A6 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A7 1.88811 0.00000 0.00009 0.00007 0.00016 1.88827 A8 1.91288 0.00000 0.00013 -0.00004 0.00010 1.91298 A9 1.96665 -0.00001 -0.00006 -0.00010 -0.00015 1.96650 A10 1.86101 0.00003 0.00032 0.00025 0.00057 1.86157 A11 1.91646 -0.00001 -0.00020 -0.00022 -0.00042 1.91604 A12 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A13 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A15 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A16 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A17 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A18 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A24 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 D1 1.11892 -0.00003 -0.00050 -0.00031 -0.00082 1.11810 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00315 -0.00002 -0.00029 -0.00001 -0.00030 -1.00345 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11892 0.00003 0.00050 0.00031 0.00082 -1.11810 D6 1.01953 0.00002 0.00022 0.00030 0.00052 1.02005 D7 -1.01953 -0.00002 -0.00022 -0.00030 -0.00052 -1.02005 D8 1.00315 0.00002 0.00029 0.00001 0.00030 1.00345 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06295 0.00001 0.00525 0.00050 0.00575 2.06870 D11 -1.06478 0.00002 0.00438 0.00140 0.00578 -1.05900 D12 -0.07399 0.00002 0.00531 0.00057 0.00587 -0.06812 D13 3.08147 0.00003 0.00444 0.00147 0.00591 3.08738 D14 -2.11433 0.00000 0.00519 0.00036 0.00555 -2.10878 D15 1.04112 0.00001 0.00433 0.00126 0.00559 1.04671 D16 -2.06295 -0.00001 -0.00525 -0.00050 -0.00575 -2.06870 D17 1.06478 -0.00002 -0.00438 -0.00140 -0.00578 1.05900 D18 2.11433 0.00000 -0.00519 -0.00036 -0.00555 2.10878 D19 -1.04112 -0.00001 -0.00433 -0.00126 -0.00559 -1.04671 D20 0.07399 -0.00002 -0.00531 -0.00057 -0.00587 0.06812 D21 -3.08147 -0.00003 -0.00444 -0.00147 -0.00591 -3.08738 D22 3.13414 -0.00002 0.00084 -0.00100 -0.00016 3.13398 D23 -0.01322 0.00001 0.00095 -0.00019 0.00076 -0.01246 D24 0.00681 -0.00001 -0.00003 -0.00007 -0.00011 0.00671 D25 -3.14055 0.00002 0.00007 0.00074 0.00081 -3.13974 D26 -3.13414 0.00002 -0.00084 0.00100 0.00016 -3.13398 D27 0.01322 -0.00001 -0.00095 0.00019 -0.00076 0.01246 D28 -0.00681 0.00001 0.00003 0.00007 0.00011 -0.00671 D29 3.14055 -0.00002 -0.00007 -0.00074 -0.00081 3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-7.581844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559398 -0.178244 0.504470 2 6 0 0.559398 0.178244 -0.504470 3 1 0 -0.668190 -1.269202 0.563680 4 1 0 -0.243606 0.161687 1.501520 5 1 0 0.243606 -0.161687 -1.501520 6 1 0 0.668190 1.269202 -0.563680 7 6 0 1.881128 -0.445619 -0.148916 8 6 0 2.998072 0.225257 0.135031 9 1 0 1.896504 -1.536871 -0.115699 10 1 0 3.923404 -0.283523 0.392206 11 1 0 3.031256 1.313105 0.116807 12 6 0 -1.881128 0.445619 0.148916 13 6 0 -2.998072 -0.225257 -0.135031 14 1 0 -1.896504 1.536871 0.115699 15 1 0 -3.923404 0.283523 -0.392206 16 1 0 -3.031256 -1.313105 -0.116807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099721 2.160807 1.762742 0.000000 5 H 2.160807 1.099721 2.514560 3.059444 0.000000 6 H 2.177847 1.097967 3.082263 2.514560 1.762742 7 C 2.540584 1.504192 2.772202 2.758125 2.142809 8 C 3.599290 2.521568 3.982289 3.518495 3.227245 9 H 2.874358 2.209212 2.666619 3.174991 2.558066 10 H 4.485443 3.511950 4.699330 4.335062 4.140285 11 H 3.907326 2.789978 4.533642 3.737367 3.544713 12 C 1.504192 2.540584 2.140994 2.142809 2.758125 13 C 2.521568 3.599290 2.646955 3.227245 3.518495 14 H 2.209212 2.874358 3.095721 2.558066 3.174991 15 H 3.511950 4.485443 3.731098 4.140285 4.335062 16 H 2.789978 3.907326 2.459486 3.544713 3.737367 6 7 8 9 10 6 H 0.000000 7 C 2.140994 0.000000 8 C 2.646955 1.333516 0.000000 9 H 3.095721 1.091866 2.093183 0.000000 10 H 3.731098 2.118958 1.086846 2.436631 0.000000 11 H 2.459486 2.118140 1.088507 3.076376 1.849593 12 C 2.772202 3.877831 4.884193 4.274434 5.855205 13 C 3.982289 4.884193 6.019107 5.067305 6.941773 14 H 2.666619 4.274434 5.067305 4.887571 6.104230 15 H 4.699330 5.855205 6.941773 6.104230 7.906278 16 H 4.533642 4.988494 6.227582 4.932838 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227582 1.333516 0.000000 14 H 4.932838 1.091866 2.093183 0.000000 15 H 7.048860 2.118958 1.086846 2.436631 0.000000 16 H 6.611021 2.118140 1.088507 3.076376 1.849593 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 -0.559398 -0.178244 0.504470 2 6 0 0.559398 0.178244 -0.504470 3 1 0 -0.668190 -1.269202 0.563680 4 1 0 -0.243606 0.161687 1.501520 5 1 0 0.243606 -0.161687 -1.501520 6 1 0 0.668190 1.269202 -0.563680 7 6 0 1.881128 -0.445619 -0.148916 8 6 0 2.998072 0.225257 0.135031 9 1 0 1.896504 -1.536871 -0.115699 10 1 0 3.923404 -0.283523 0.392206 11 1 0 3.031256 1.313105 0.116807 12 6 0 -1.881128 0.445619 0.148916 13 6 0 -2.998072 -0.225257 -0.135031 14 1 0 -1.896504 1.536871 0.115699 15 1 0 -3.923404 0.283523 -0.392206 16 1 0 -3.031256 -1.313105 -0.116807 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705825 1.3349191 1.3145436 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 211.4885458111 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:\Year 3\Phy Comp\Part 1\app\anti 2 DFT\Anti_2_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000006 -0.000056 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) = -234.611702734 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000012820 -0.000015045 0.000036164 2 6 -0.000012820 0.000015045 -0.000036164 3 1 -0.000001159 0.000003924 -0.000008705 4 1 0.000008721 -0.000003646 -0.000002367 5 1 -0.000008721 0.000003646 0.000002367 6 1 0.000001159 -0.000003924 0.000008705 7 6 0.000018653 0.000006627 0.000027082 8 6 -0.000013828 -0.000014248 0.000006031 9 1 -0.000007900 -0.000002355 -0.000016128 10 1 0.000009161 0.000006562 -0.000009580 11 1 0.000002728 0.000005160 -0.000005325 12 6 -0.000018653 -0.000006627 -0.000027082 13 6 0.000013828 0.000014248 -0.000006031 14 1 0.000007900 0.000002355 0.000016128 15 1 -0.000009161 -0.000006562 0.000009580 16 1 -0.000002728 -0.000005160 0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036164 RMS 0.000012992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015504 RMS 0.000006350 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= -8.62D-07 DEPred=-7.58D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03141 0.03198 0.03198 0.03335 0.04029 Eigenvalues --- 0.04032 0.04847 0.05392 0.09210 0.09336 Eigenvalues --- 0.12841 0.12927 0.14652 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21597 0.21944 Eigenvalues --- 0.22000 0.22056 0.27192 0.30230 0.31469 Eigenvalues --- 0.35055 0.35338 0.35419 0.35427 0.36367 Eigenvalues --- 0.36424 0.36647 0.36709 0.36808 0.37874 Eigenvalues --- 0.62894 0.68085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.47079142D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90025 0.20411 -0.13762 0.02918 0.00407 Iteration 1 RMS(Cart)= 0.00007856 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.33D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R3 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R11 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A2 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A4 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A5 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A6 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A7 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A11 1.91604 0.00001 0.00001 0.00007 0.00009 1.91613 A12 1.91536 0.00000 0.00001 -0.00003 -0.00003 1.91533 A13 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A15 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A16 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A19 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D6 1.02005 0.00000 0.00005 -0.00008 -0.00003 1.02001 D7 -1.02005 0.00000 -0.00005 0.00008 0.00003 -1.02001 D8 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D11 -1.05900 0.00000 -0.00026 0.00000 -0.00027 -1.05926 D12 -0.06812 0.00001 -0.00004 0.00009 0.00005 -0.06807 D13 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08722 D14 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887 D15 1.04671 -0.00001 -0.00031 0.00002 -0.00029 1.04642 D16 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D17 1.05900 0.00000 0.00026 0.00000 0.00027 1.05926 D18 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D19 -1.04671 0.00001 0.00031 -0.00002 0.00029 -1.04642 D20 0.06812 -0.00001 0.00004 -0.00009 -0.00005 0.06807 D21 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722 D22 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D23 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D24 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D25 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D27 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D28 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.572574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6059 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.19 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6721 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6601 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7419 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7812 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.19 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6059 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.6721 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7812 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7419 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.2867 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.7269 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9818 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8702 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6516 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4776 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2867 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7269 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9818 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8702 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4776 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.0624 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -57.4933 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -64.0624 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 58.4443 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.4443 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 57.4933 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 118.5276 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -60.676 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -3.9027 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 176.8937 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -120.8241 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 59.9723 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -118.5276 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 60.676 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 120.8241 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -59.9723 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 3.9027 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -176.8937 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.564 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.7139 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3842 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8937 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.564 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.7139 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3842 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559398 -0.178244 0.504470 2 6 0 0.559398 0.178244 -0.504470 3 1 0 -0.668190 -1.269202 0.563680 4 1 0 -0.243606 0.161687 1.501520 5 1 0 0.243606 -0.161687 -1.501520 6 1 0 0.668190 1.269202 -0.563680 7 6 0 1.881128 -0.445619 -0.148916 8 6 0 2.998072 0.225257 0.135031 9 1 0 1.896504 -1.536871 -0.115699 10 1 0 3.923404 -0.283523 0.392206 11 1 0 3.031256 1.313105 0.116807 12 6 0 -1.881128 0.445619 0.148916 13 6 0 -2.998072 -0.225257 -0.135031 14 1 0 -1.896504 1.536871 0.115699 15 1 0 -3.923404 0.283523 -0.392206 16 1 0 -3.031256 -1.313105 -0.116807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 H 1.097967 2.177847 0.000000 4 H 1.099721 2.160807 1.762742 0.000000 5 H 2.160807 1.099721 2.514560 3.059444 0.000000 6 H 2.177847 1.097967 3.082263 2.514560 1.762742 7 C 2.540584 1.504192 2.772202 2.758125 2.142809 8 C 3.599290 2.521568 3.982289 3.518495 3.227245 9 H 2.874358 2.209212 2.666619 3.174991 2.558066 10 H 4.485443 3.511950 4.699330 4.335062 4.140285 11 H 3.907326 2.789978 4.533642 3.737367 3.544713 12 C 1.504192 2.540584 2.140994 2.142809 2.758125 13 C 2.521568 3.599290 2.646955 3.227245 3.518495 14 H 2.209212 2.874358 3.095721 2.558066 3.174991 15 H 3.511950 4.485443 3.731098 4.140285 4.335062 16 H 2.789978 3.907326 2.459486 3.544713 3.737367 6 7 8 9 10 6 H 0.000000 7 C 2.140994 0.000000 8 C 2.646955 1.333516 0.000000 9 H 3.095721 1.091866 2.093183 0.000000 10 H 3.731098 2.118958 1.086846 2.436631 0.000000 11 H 2.459486 2.118140 1.088507 3.076376 1.849593 12 C 2.772202 3.877831 4.884193 4.274434 5.855205 13 C 3.982289 4.884193 6.019107 5.067305 6.941773 14 H 2.666619 4.274434 5.067305 4.887571 6.104230 15 H 4.699330 5.855205 6.941773 6.104230 7.906278 16 H 4.533642 4.988494 6.227582 4.932838 7.048860 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227582 1.333516 0.000000 14 H 4.932838 1.091866 2.093183 0.000000 15 H 7.048860 2.118958 1.086846 2.436631 0.000000 16 H 6.611021 2.118140 1.088507 3.076376 1.849593 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 -0.559398 -0.178244 0.504470 2 6 0 0.559398 0.178244 -0.504470 3 1 0 -0.668190 -1.269202 0.563680 4 1 0 -0.243606 0.161687 1.501520 5 1 0 0.243606 -0.161687 -1.501520 6 1 0 0.668190 1.269202 -0.563680 7 6 0 1.881128 -0.445619 -0.148916 8 6 0 2.998072 0.225257 0.135031 9 1 0 1.896504 -1.536871 -0.115699 10 1 0 3.923404 -0.283523 0.392206 11 1 0 3.031256 1.313105 0.116807 12 6 0 -1.881128 0.445619 0.148916 13 6 0 -2.998072 -0.225257 -0.135031 14 1 0 -1.896504 1.536871 0.115699 15 1 0 -3.923404 0.283523 -0.392206 16 1 0 -3.031256 -1.313105 -0.116807 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705825 1.3349191 1.3145436 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.351923 0.367797 0.363102 -0.043998 -0.038447 2 C 0.351923 5.054573 -0.038447 -0.043998 0.363102 0.367797 3 H 0.367797 -0.038447 0.597700 -0.035492 -0.004591 0.005352 4 H 0.363102 -0.043998 -0.035492 0.596267 0.006300 -0.004591 5 H -0.043998 0.363102 -0.004591 0.006300 0.596267 -0.035492 6 H -0.038447 0.367797 0.005352 -0.004591 -0.035492 0.597700 7 C -0.041045 0.388354 -0.002063 0.000499 -0.032383 -0.037936 8 C -0.001603 -0.032351 0.000082 0.001655 0.000825 -0.006777 9 H -0.002103 -0.056889 0.004040 -0.000168 -0.001959 0.005400 10 H -0.000103 0.004904 0.000005 -0.000051 -0.000207 0.000054 11 H 0.000191 -0.012410 0.000020 0.000066 0.000154 0.007090 12 C 0.388354 -0.041045 -0.037936 -0.032383 0.000499 -0.002063 13 C -0.032351 -0.001603 -0.006777 0.000825 0.001655 0.000082 14 H -0.056889 -0.002103 0.005400 -0.001959 -0.000168 0.004040 15 H 0.004904 -0.000103 0.000054 -0.000207 -0.000051 0.000005 16 H -0.012410 0.000191 0.007090 0.000154 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 3 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 4 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 6 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 7 C 4.770364 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047489 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047489 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770364 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.032351 -0.056889 0.004904 -0.012410 2 C -0.001603 -0.002103 -0.000103 0.000191 3 H -0.006777 0.005400 0.000054 0.007090 4 H 0.000825 -0.001959 -0.000207 0.000154 5 H 0.001655 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004040 0.000005 0.000020 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047489 0.365378 0.368722 14 H -0.047489 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.301896 2 C -0.301896 3 H 0.137767 4 H 0.149982 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 Electronic spatial extent (au): = 926.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= -0.0851 XZ= 1.1519 YZ= 0.1010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2671 YYYY= -100.1704 ZZZZ= -84.2191 XXXY= -8.1721 XXXZ= 27.9317 YYYX= -0.5174 YYYZ= 0.9527 ZZZX= -0.2332 ZZZY= 2.0507 XXYY= -187.2644 XXZZ= -215.7640 YYZZ= -33.3399 XXYZ= -1.7506 YYXZ= 0.3394 ZZXY= -0.8867 N-N= 2.114885458111D+02 E-N=-9.649437531928D+02 KE= 2.322230917684D+02 Symmetry AG KE= 1.176805831081D+02 Symmetry AU KE= 1.145425086603D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RB3LYP|6-31G(d)|C6H10|SL4911|25- Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Anti_2_DFT||0,1|C, -0.5593979223,-0.1782438903,0.5044700117|C,0.5593979245,0.178243896,-0 .504470013|H,-0.6681901185,-1.2692018288,0.5636803021|H,-0.243605893,0 .1616874072,1.5015199799|H,0.2436058952,-0.1616874016,-1.5015199812|H, 0.6681901207,1.2692018344,-0.5636803034|C,1.8811275522,-0.4456189279,- 0.1489162177|C,2.9980722541,0.2252567918,0.1350314707|H,1.8965041568,- 1.536871296,-0.1156987147|H,3.9234038294,-0.2835229835,0.3922064365|H, 3.0312557303,1.3131053847,0.1168074872|C,-1.8811275501,0.4456189335,0. 1489162164|C,-2.9980722519,-0.2252567861,-0.135031472|H,-1.8965041546, 1.5368713017,0.1156987134|H,-3.9234038272,0.2835229892,-0.3922064378|H ,-3.0312557281,-1.3131053791,-0.1168074885||Version=EM64W-G09RevD.01|S tate=1-AG|HF=-234.6117027|RMSD=7.888e-009|RMSF=1.299e-005|Dipole=0.,0. ,0.|Quadrupole=-0.1058668,1.8407951,-1.7349283,-0.0632411,0.8563824,0. 0750877|PG=CI [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 5 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 16:15:45 2013.