Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4920. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\B-\INITIAL OPT B_BENZENE_forsymm.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=101,11=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=101,11=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; ---------- BBenz_symm ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. -1.37489 C 0. -1.21988 -0.67688 C 0. -1.2774 0.7208 C 0. 1.2774 0.7208 C 0. 1.21988 -0.67688 H 0. 0. -2.46654 H 0. -2.14196 -1.27074 H 0. -2.28265 1.15994 H 0. 0. 2.75127 H 0. 2.28265 1.15994 H 0. 2.14196 -1.27074 B 0. 0. 1.53279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4055 estimate D2E/DX2 ! ! R2 R(1,5) 1.4055 estimate D2E/DX2 ! ! R3 R(1,6) 1.0917 estimate D2E/DX2 ! ! R4 R(2,3) 1.3989 estimate D2E/DX2 ! ! R5 R(2,7) 1.0968 estimate D2E/DX2 ! ! R6 R(3,8) 1.097 estimate D2E/DX2 ! ! R7 R(3,12) 1.5136 estimate D2E/DX2 ! ! R8 R(4,5) 1.3989 estimate D2E/DX2 ! ! R9 R(4,10) 1.097 estimate D2E/DX2 ! ! R10 R(4,12) 1.5136 estimate D2E/DX2 ! ! R11 R(5,11) 1.0968 estimate D2E/DX2 ! ! R12 R(9,12) 1.2185 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.4437 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7781 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.7781 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1349 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.4386 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.4265 estimate D2E/DX2 ! ! A7 A(2,3,8) 115.9542 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0856 estimate D2E/DX2 ! ! A9 A(8,3,12) 123.9602 estimate D2E/DX2 ! ! A10 A(5,4,10) 115.9542 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0856 estimate D2E/DX2 ! ! A12 A(10,4,12) 123.9602 estimate D2E/DX2 ! ! A13 A(1,5,4) 122.1349 estimate D2E/DX2 ! ! A14 A(1,5,11) 117.4386 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.4265 estimate D2E/DX2 ! ! A16 A(3,12,4) 115.1154 estimate D2E/DX2 ! ! A17 A(3,12,9) 122.4423 estimate D2E/DX2 ! ! A18 A(4,12,9) 122.4423 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.0 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,12,3) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.374892 2 6 0 0.000000 -1.219878 -0.676879 3 6 0 0.000000 -1.277401 0.720804 4 6 0 0.000000 1.277401 0.720804 5 6 0 0.000000 1.219878 -0.676879 6 1 0 0.000000 0.000000 -2.466542 7 1 0 0.000000 -2.141962 -1.270739 8 1 0 0.000000 -2.282654 1.159935 9 1 0 0.000000 0.000000 2.751270 10 1 0 0.000000 2.282654 1.159935 11 1 0 0.000000 2.141962 -1.270739 12 5 0 0.000000 0.000000 1.532791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405463 0.000000 3 C 2.454321 1.398866 0.000000 4 C 2.454321 2.861804 2.554802 0.000000 5 C 1.405463 2.439757 2.861804 1.398866 0.000000 6 H 1.091650 2.165871 3.433792 3.433792 2.165871 7 H 2.144493 1.096772 2.171108 3.957055 3.413889 8 H 3.411137 2.122117 1.096982 3.587036 3.954949 9 H 4.126162 3.638723 2.398863 2.398863 3.638723 10 H 3.411137 3.954949 3.587036 1.096982 2.122117 11 H 2.144493 3.413889 3.957055 2.171108 1.096772 12 B 2.907683 2.524033 1.513630 1.513630 2.524033 6 7 8 9 10 6 H 0.000000 7 H 2.453150 0.000000 8 H 4.285073 2.434743 0.000000 9 H 5.217812 4.556815 2.782598 0.000000 10 H 4.285073 5.048307 4.565308 2.782598 0.000000 11 H 2.453150 4.283924 5.048307 4.556815 2.434743 12 B 3.999333 3.528142 2.312905 1.218479 2.312905 11 12 11 H 0.000000 12 B 3.528142 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.375010 2 6 0 0.000000 1.219878 0.676997 3 6 0 0.000000 1.277401 -0.720686 4 6 0 0.000000 -1.277401 -0.720686 5 6 0 0.000000 -1.219878 0.676997 6 1 0 0.000000 0.000000 2.466660 7 1 0 0.000000 2.141962 1.270857 8 1 0 0.000000 2.282654 -1.159818 9 1 0 0.000000 0.000000 -2.751152 10 1 0 0.000000 -2.282654 -1.159818 11 1 0 0.000000 -2.141962 1.270857 12 5 0 0.000000 0.000000 -1.532673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104366 5.3407537 2.7121342 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3718150297 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-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 (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -219.020529644 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98371 -9.98370 -9.97448 -9.94512 -9.94510 Alpha occ. eigenvalues -- -6.47343 -0.60431 -0.51956 -0.46079 -0.36649 Alpha occ. eigenvalues -- -0.32176 -0.28940 -0.20944 -0.20376 -0.18987 Alpha occ. eigenvalues -- -0.16872 -0.13206 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21470 0.23247 0.26834 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35784 0.37027 0.41020 0.45216 Alpha virt. eigenvalues -- 0.48963 0.50931 0.51653 0.61206 0.61751 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73829 0.76099 0.78814 Alpha virt. eigenvalues -- 0.80227 0.80416 0.81751 0.82609 0.83749 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00633 Alpha virt. eigenvalues -- 1.01161 1.03225 1.03476 1.05599 1.11343 Alpha virt. eigenvalues -- 1.13394 1.16349 1.18823 1.26621 1.28278 Alpha virt. eigenvalues -- 1.30652 1.39450 1.39744 1.40916 1.48838 Alpha virt. eigenvalues -- 1.55975 1.58333 1.61770 1.62213 1.63738 Alpha virt. eigenvalues -- 1.75571 1.84688 1.86779 2.00396 2.07002 Alpha virt. eigenvalues -- 2.07247 2.08982 2.11646 2.11758 2.15286 Alpha virt. eigenvalues -- 2.18596 2.20389 2.28179 2.36372 2.45649 Alpha virt. eigenvalues -- 2.48170 2.50335 2.52034 2.52998 2.53630 Alpha virt. eigenvalues -- 2.58816 2.59220 2.60335 2.66661 2.66837 Alpha virt. eigenvalues -- 2.67676 2.73899 2.74821 2.77914 2.80998 Alpha virt. eigenvalues -- 2.88062 2.91966 2.93080 3.13353 3.19425 Alpha virt. eigenvalues -- 3.24208 3.31683 3.41436 3.42266 3.50909 Alpha virt. eigenvalues -- 3.62027 3.66265 3.86815 4.07537 4.38376 Alpha virt. eigenvalues -- 4.41718 4.61102 4.68171 4.95134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990059 0.528559 -0.037429 -0.037429 0.528559 0.339876 2 C 0.528559 4.860721 0.574275 -0.031102 -0.039812 -0.054919 3 C -0.037429 0.574275 4.812252 -0.011679 -0.031102 0.006205 4 C -0.037429 -0.031102 -0.011679 4.812252 0.574275 0.006205 5 C 0.528559 -0.039812 -0.031102 0.574275 4.860721 -0.054919 6 H 0.339876 -0.054919 0.006205 0.006205 -0.054919 0.803918 7 H -0.070237 0.322525 -0.052625 0.000212 0.007293 -0.009954 8 H 0.008780 -0.043597 0.310606 0.003114 0.000831 -0.000283 9 H 0.001585 0.001133 -0.026249 -0.026249 0.001133 0.000012 10 H 0.008780 0.000831 0.003114 0.310606 -0.043597 -0.000283 11 H -0.070237 0.007293 0.000212 -0.052625 0.322525 -0.009954 12 B -0.078061 -0.017514 0.559887 0.559887 -0.017514 0.000678 7 8 9 10 11 12 1 C -0.070237 0.008780 0.001585 0.008780 -0.070237 -0.078061 2 C 0.322525 -0.043597 0.001133 0.000831 0.007293 -0.017514 3 C -0.052625 0.310606 -0.026249 0.003114 0.000212 0.559887 4 C 0.000212 0.003114 -0.026249 0.310606 -0.052625 0.559887 5 C 0.007293 0.000831 0.001133 -0.043597 0.322525 -0.017514 6 H -0.009954 -0.000283 0.000012 -0.000283 -0.009954 0.000678 7 H 0.836188 -0.016093 -0.000189 0.000018 -0.000270 0.009116 8 H -0.016093 0.840856 -0.002403 -0.000154 0.000018 -0.060581 9 H -0.000189 -0.002403 0.957624 -0.002403 -0.000189 0.320885 10 H 0.000018 -0.000154 -0.002403 0.840856 -0.016093 -0.060581 11 H -0.000270 0.000018 -0.000189 -0.016093 0.836188 0.009116 12 B 0.009116 -0.060581 0.320885 -0.060581 0.009116 3.844737 Mulliken charges: 1 1 C -0.112804 2 C -0.108392 3 C -0.107465 4 C -0.107465 5 C -0.108392 6 H -0.026582 7 H -0.025984 8 H -0.041094 9 H -0.224690 10 H -0.041094 11 H -0.025984 12 B -0.070054 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139386 2 C -0.134376 3 C -0.148559 4 C -0.148559 5 C -0.134376 12 B -0.294744 Electronic spatial extent (au): = 498.8820 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8462 Tot= 2.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9733 YY= -43.8520 ZZ= -49.9624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2893 YY= 1.4106 ZZ= -4.6999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3782 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6182 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6523 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7402 ZZZZ= -431.1045 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9401 XXZZ= -73.2441 YYZZ= -124.8682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883718150297D+02 E-N=-8.921753220182D+02 KE= 2.169334236842D+02 Symmetry A1 KE= 1.339790664513D+02 Symmetry A2 KE= 2.150407582513D+00 Symmetry B1 KE= 3.751765879468D+00 Symmetry B2 KE= 7.705218377085D+01 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 0.000000000 0.000000000 -0.000029397 2 6 0.000000000 0.000544290 -0.000037145 3 6 0.000000000 -0.000486381 -0.000210732 4 6 0.000000000 0.000486381 -0.000210732 5 6 0.000000000 -0.000544290 -0.000037145 6 1 0.000000000 0.000000000 0.000078415 7 1 0.000000000 -0.000084593 0.000035585 8 1 0.000000000 0.000113007 0.000051950 9 1 0.000000000 0.000000000 -0.000007626 10 1 0.000000000 -0.000113007 0.000051950 11 1 0.000000000 0.000084593 0.000035585 12 5 0.000000000 0.000000000 0.000279291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544290 RMS 0.000189302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226797 RMS 0.000086386 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.01339 0.01516 0.01604 0.01897 Eigenvalues --- 0.02016 0.02040 0.02062 0.02069 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23364 0.30152 Eigenvalues --- 0.30619 0.34018 0.34018 0.34042 0.34042 Eigenvalues --- 0.34623 0.42336 0.42897 0.45003 0.45807 RFO step: Lambda=-1.51728072D-06 EMin= 1.11494902D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022627 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65594 -0.00023 0.00000 -0.00054 -0.00054 2.65540 R2 2.65594 -0.00023 0.00000 -0.00054 -0.00054 2.65540 R3 2.06292 -0.00008 0.00000 -0.00023 -0.00023 2.06269 R4 2.64347 -0.00001 0.00000 -0.00003 -0.00003 2.64344 R5 2.07260 0.00005 0.00000 0.00015 0.00015 2.07275 R6 2.07300 -0.00008 0.00000 -0.00024 -0.00024 2.07275 R7 2.86035 0.00021 0.00000 0.00072 0.00072 2.86107 R8 2.64347 -0.00001 0.00000 -0.00003 -0.00003 2.64344 R9 2.07300 -0.00008 0.00000 -0.00024 -0.00024 2.07275 R10 2.86035 0.00021 0.00000 0.00072 0.00072 2.86107 R11 2.07260 0.00005 0.00000 0.00015 0.00015 2.07275 R12 2.30259 -0.00001 0.00000 -0.00003 -0.00003 2.30256 A1 2.10214 -0.00007 0.00000 -0.00045 -0.00045 2.10169 A2 2.09052 0.00003 0.00000 0.00022 0.00022 2.09075 A3 2.09052 0.00003 0.00000 0.00022 0.00022 2.09075 A4 2.13166 0.00017 0.00000 0.00068 0.00068 2.13234 A5 2.04969 0.00000 0.00000 0.00015 0.00015 2.04984 A6 2.10184 -0.00016 0.00000 -0.00083 -0.00083 2.10101 A7 2.02378 0.00014 0.00000 0.00078 0.00078 2.02456 A8 2.09589 -0.00009 0.00000 -0.00035 -0.00035 2.09554 A9 2.16351 -0.00005 0.00000 -0.00043 -0.00043 2.16309 A10 2.02378 0.00014 0.00000 0.00078 0.00078 2.02456 A11 2.09589 -0.00009 0.00000 -0.00035 -0.00035 2.09554 A12 2.16351 -0.00005 0.00000 -0.00043 -0.00043 2.16309 A13 2.13166 0.00017 0.00000 0.00068 0.00068 2.13234 A14 2.04969 0.00000 0.00000 0.00015 0.00015 2.04984 A15 2.10184 -0.00016 0.00000 -0.00083 -0.00083 2.10101 A16 2.00914 -0.00008 0.00000 -0.00022 -0.00022 2.00892 A17 2.13702 0.00004 0.00000 0.00011 0.00011 2.13713 A18 2.13702 0.00004 0.00000 0.00011 0.00011 2.13713 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.586392D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4055 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.4055 -DE/DX = -0.0002 ! ! R3 R(1,6) 1.0917 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.097 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.5136 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.097 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.5136 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4437 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 119.7781 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.7781 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1349 -DE/DX = 0.0002 ! ! A5 A(1,2,7) 117.4386 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.4265 -DE/DX = -0.0002 ! ! A7 A(2,3,8) 115.9542 -DE/DX = 0.0001 ! ! A8 A(2,3,12) 120.0856 -DE/DX = -0.0001 ! ! A9 A(8,3,12) 123.9602 -DE/DX = 0.0 ! ! A10 A(5,4,10) 115.9542 -DE/DX = 0.0001 ! ! A11 A(5,4,12) 120.0856 -DE/DX = -0.0001 ! ! A12 A(10,4,12) 123.9602 -DE/DX = 0.0 ! ! A13 A(1,5,4) 122.1349 -DE/DX = 0.0002 ! ! A14 A(1,5,11) 117.4386 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.4265 -DE/DX = -0.0002 ! ! A16 A(3,12,4) 115.1154 -DE/DX = -0.0001 ! ! A17 A(3,12,9) 122.4423 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.4423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.374892 2 6 0 0.000000 -1.219878 -0.676879 3 6 0 0.000000 -1.277401 0.720804 4 6 0 0.000000 1.277401 0.720804 5 6 0 0.000000 1.219878 -0.676879 6 1 0 0.000000 0.000000 -2.466542 7 1 0 0.000000 -2.141962 -1.270739 8 1 0 0.000000 -2.282654 1.159935 9 1 0 0.000000 0.000000 2.751270 10 1 0 0.000000 2.282654 1.159935 11 1 0 0.000000 2.141962 -1.270739 12 5 0 0.000000 0.000000 1.532791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405463 0.000000 3 C 2.454321 1.398866 0.000000 4 C 2.454321 2.861804 2.554802 0.000000 5 C 1.405463 2.439757 2.861804 1.398866 0.000000 6 H 1.091650 2.165871 3.433792 3.433792 2.165871 7 H 2.144493 1.096772 2.171108 3.957055 3.413889 8 H 3.411137 2.122117 1.096982 3.587036 3.954949 9 H 4.126162 3.638723 2.398863 2.398863 3.638723 10 H 3.411137 3.954949 3.587036 1.096982 2.122117 11 H 2.144493 3.413889 3.957055 2.171108 1.096772 12 B 2.907683 2.524033 1.513630 1.513630 2.524033 6 7 8 9 10 6 H 0.000000 7 H 2.453150 0.000000 8 H 4.285073 2.434743 0.000000 9 H 5.217812 4.556815 2.782598 0.000000 10 H 4.285073 5.048307 4.565308 2.782598 0.000000 11 H 2.453150 4.283924 5.048307 4.556815 2.434743 12 B 3.999333 3.528142 2.312905 1.218479 2.312905 11 12 11 H 0.000000 12 B 3.528142 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.375010 2 6 0 0.000000 1.219878 0.676997 3 6 0 0.000000 1.277401 -0.720686 4 6 0 0.000000 -1.277401 -0.720686 5 6 0 0.000000 -1.219878 0.676997 6 1 0 0.000000 0.000000 2.466660 7 1 0 0.000000 2.141962 1.270857 8 1 0 0.000000 2.282654 -1.159818 9 1 0 0.000000 0.000000 -2.751152 10 1 0 0.000000 -2.282654 -1.159818 11 1 0 0.000000 -2.141962 1.270857 12 5 0 0.000000 0.000000 -1.532673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104366 5.3407537 2.7121342 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JK191 1|19-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BBenz_symm| |-1,1|C,0.,0.,-1.374892|C,0.,-1.21987834,-0.67687899|C,0.,-1.27740077, 0.72080387|C,0.,1.27740077,0.72080387|C,0.,1.21987834,-0.67687899|H,0. ,0.,-2.466542|H,0.,-2.14196188,-1.27073925|H,0.,-2.28265384,1.1599354| H,0.,0.,2.75127|H,0.,2.28265384,1.1599354|H,0.,2.14196188,-1.27073925| B,0.,0.,1.532791||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.0205296| RMSD=7.884e-009|RMSF=1.893e-004|Dipole=0.,0.,-1.1197631|Quadrupole=2.4 455019,1.0487344,-3.4942363,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]| |@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:24:48 2013.