Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. 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 15-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- borazine optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16039 -1.2473 0. H 2.16039 -1.2473 0. N -1.20817 -0.69754 0. N 0. 1.39508 0. N 1.20817 -0.69754 0. B 0. -1.395 0. H 0. -2.575 0. B -1.20811 0.6975 0. H -2.23002 1.2875 0. B 1.20811 0.6975 0. H 2.23002 1.2875 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0995 estimate D2E/DX2 ! ! R2 R(2,4) 1.0995 estimate D2E/DX2 ! ! R3 R(3,6) 1.0995 estimate D2E/DX2 ! ! R4 R(4,7) 1.395 estimate D2E/DX2 ! ! R5 R(4,9) 1.395 estimate D2E/DX2 ! ! R6 R(5,9) 1.395 estimate D2E/DX2 ! ! R7 R(5,11) 1.395 estimate D2E/DX2 ! ! R8 R(6,7) 1.395 estimate D2E/DX2 ! ! R9 R(6,11) 1.395 estimate D2E/DX2 ! ! R10 R(7,8) 1.18 estimate D2E/DX2 ! ! R11 R(9,10) 1.18 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,4,7) 120.0027 estimate D2E/DX2 ! ! A2 A(2,4,9) 120.0027 estimate D2E/DX2 ! ! A3 A(7,4,9) 119.9946 estimate D2E/DX2 ! ! A4 A(1,5,9) 120.0027 estimate D2E/DX2 ! ! A5 A(1,5,11) 120.0027 estimate D2E/DX2 ! ! A6 A(9,5,11) 119.9946 estimate D2E/DX2 ! ! A7 A(3,6,7) 120.0027 estimate D2E/DX2 ! ! A8 A(3,6,11) 120.0027 estimate D2E/DX2 ! ! A9 A(7,6,11) 119.9946 estimate D2E/DX2 ! ! A10 A(4,7,6) 120.0054 estimate D2E/DX2 ! ! A11 A(4,7,8) 119.9973 estimate D2E/DX2 ! ! A12 A(6,7,8) 119.9973 estimate D2E/DX2 ! ! A13 A(4,9,5) 120.0054 estimate D2E/DX2 ! ! A14 A(4,9,10) 119.9973 estimate D2E/DX2 ! ! A15 A(5,9,10) 119.9973 estimate D2E/DX2 ! ! A16 A(5,11,6) 120.0054 estimate D2E/DX2 ! ! A17 A(5,11,12) 119.9973 estimate D2E/DX2 ! ! A18 A(6,11,12) 119.9973 estimate D2E/DX2 ! ! D1 D(2,4,7,6) 180.0 estimate D2E/DX2 ! ! D2 D(2,4,7,8) 0.0 estimate D2E/DX2 ! ! D3 D(9,4,7,6) 0.0 estimate D2E/DX2 ! ! D4 D(9,4,7,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,4,9,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,4,9,10) 0.0 estimate D2E/DX2 ! ! D7 D(7,4,9,5) 0.0 estimate D2E/DX2 ! ! D8 D(7,4,9,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,5,9,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,5,9,10) 0.0 estimate D2E/DX2 ! ! D11 D(11,5,9,4) 0.0 estimate D2E/DX2 ! ! D12 D(11,5,9,10) 180.0 estimate D2E/DX2 ! ! D13 D(1,5,11,6) 180.0 estimate D2E/DX2 ! ! D14 D(1,5,11,12) 0.0 estimate D2E/DX2 ! ! D15 D(9,5,11,6) 0.0 estimate D2E/DX2 ! ! D16 D(9,5,11,12) 180.0 estimate D2E/DX2 ! ! D17 D(3,6,7,4) 180.0 estimate D2E/DX2 ! ! D18 D(3,6,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(11,6,7,4) 0.0 estimate D2E/DX2 ! ! D20 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D21 D(3,6,11,5) 180.0 estimate D2E/DX2 ! ! D22 D(3,6,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(7,6,11,5) 0.0 estimate D2E/DX2 ! ! D24 D(7,6,11,12) 180.0 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 1 0 0.000000 2.494601 0.000000 2 1 0 -2.160388 -1.247301 0.000000 3 1 0 2.160388 -1.247301 0.000000 4 7 0 -1.208172 -0.697538 0.000000 5 7 0 0.000000 1.395076 0.000000 6 7 0 1.208172 -0.697538 0.000000 7 5 0 0.000000 -1.395000 0.000000 8 1 0 0.000000 -2.575000 0.000000 9 5 0 -1.208105 0.697500 0.000000 10 1 0 -2.230015 1.287500 0.000000 11 5 0 1.208105 0.697500 0.000000 12 1 0 2.230015 1.287500 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.320776 0.000000 3 H 4.320776 4.320776 0.000000 4 N 3.413126 1.099525 3.413126 0.000000 5 N 1.099525 3.413126 3.413126 2.416343 0.000000 6 N 3.413126 3.413126 1.099525 2.416343 2.416343 7 B 3.889601 2.165431 2.165431 1.395038 2.790076 8 H 5.069601 2.535757 2.535757 2.232609 3.970076 9 B 2.165431 2.165431 3.889601 1.395038 1.395038 10 H 2.535757 2.535757 5.069601 2.232609 2.232609 11 B 2.165431 3.889601 2.165431 2.790076 1.395038 12 H 2.535757 5.069601 2.535757 3.970076 2.232609 6 7 8 9 10 6 N 0.000000 7 B 1.395038 0.000000 8 H 2.232609 1.180000 0.000000 9 B 2.790076 2.416211 3.488377 0.000000 10 H 3.970076 3.488377 4.460031 1.180000 0.000000 11 B 1.395038 2.416211 3.488377 2.416211 3.488377 12 H 2.232609 3.488377 4.460031 3.488377 4.460031 11 12 11 B 0.000000 12 H 1.180000 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HN.BH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 0.000000 -2.494601 0.000000 2 1 0 2.160388 1.247301 0.000000 3 1 0 -2.160388 1.247301 0.000000 4 7 0 1.208172 0.697538 0.000000 5 7 0 0.000000 -1.395076 0.000000 6 7 0 -1.208172 0.697538 0.000000 7 5 0 0.000000 1.395000 0.000000 8 1 0 0.000000 2.575000 0.000000 9 5 0 1.208105 -0.697500 0.000000 10 1 0 2.230015 -1.287500 0.000000 11 5 0 -1.208105 -0.697500 0.000000 12 1 0 -2.230015 -1.287500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4666353 5.4666353 2.7333176 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 200.5033519248 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.10D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.658672900 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (E") (E") (A1") (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31930 -14.31930 -14.31930 -6.73367 -6.73366 Alpha occ. eigenvalues -- -6.73366 -0.89471 -0.83156 -0.83156 -0.54303 Alpha occ. eigenvalues -- -0.52394 -0.52394 -0.44053 -0.43386 -0.43386 Alpha occ. eigenvalues -- -0.37717 -0.37181 -0.31020 -0.31020 -0.28077 Alpha occ. eigenvalues -- -0.28077 Alpha virt. eigenvalues -- 0.03388 0.03388 0.05280 0.09560 0.09560 Alpha virt. eigenvalues -- 0.13684 0.17634 0.20800 0.20800 0.24791 Alpha virt. eigenvalues -- 0.28191 0.28191 0.29139 0.35805 0.35805 Alpha virt. eigenvalues -- 0.42633 0.45356 0.45356 0.47850 0.47850 Alpha virt. eigenvalues -- 0.49896 0.57840 0.57840 0.68238 0.71531 Alpha virt. eigenvalues -- 0.77131 0.77131 0.78837 0.78837 0.79449 Alpha virt. eigenvalues -- 0.79449 0.82506 0.89127 0.89269 0.89902 Alpha virt. eigenvalues -- 0.89902 1.01969 1.07138 1.07138 1.10137 Alpha virt. eigenvalues -- 1.10186 1.18737 1.23370 1.23370 1.28576 Alpha virt. eigenvalues -- 1.28576 1.29579 1.31029 1.31029 1.44250 Alpha virt. eigenvalues -- 1.44250 1.49130 1.69394 1.77023 1.77023 Alpha virt. eigenvalues -- 1.85242 1.85242 1.88074 1.88074 1.92367 Alpha virt. eigenvalues -- 1.92367 1.94622 1.98116 2.17843 2.17843 Alpha virt. eigenvalues -- 2.26663 2.26663 2.29053 2.30855 2.34194 Alpha virt. eigenvalues -- 2.34349 2.34349 2.39102 2.39102 2.45804 Alpha virt. eigenvalues -- 2.52229 2.52229 2.52482 2.52482 2.53886 Alpha virt. eigenvalues -- 2.68435 2.75495 2.75495 2.86023 2.86023 Alpha virt. eigenvalues -- 2.90722 3.10237 3.10718 3.10718 3.11016 Alpha virt. eigenvalues -- 3.38434 3.38434 3.60146 3.63734 3.63734 Alpha virt. eigenvalues -- 4.07482 4.18830 4.18830 4.26420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465054 -0.000091 -0.000091 0.002056 0.342759 0.002056 2 H -0.000091 0.465054 -0.000091 0.342759 0.002056 0.002056 3 H -0.000091 -0.000091 0.465054 0.002056 0.002056 0.342759 4 N 0.002056 0.342759 0.002056 6.291219 -0.020859 -0.020859 5 N 0.342759 0.002056 0.002056 -0.020859 6.291219 -0.020859 6 N 0.002056 0.002056 0.342759 -0.020859 -0.020859 6.291219 7 B 0.000886 -0.029473 -0.029473 0.472529 -0.021981 0.472529 8 H 0.000010 -0.004786 -0.004786 -0.041859 -0.000041 -0.041859 9 B -0.029473 -0.029473 0.000886 0.472529 0.472529 -0.021981 10 H -0.004786 -0.004786 0.000010 -0.041859 -0.041859 -0.000041 11 B -0.029473 0.000886 -0.029473 -0.021981 0.472529 0.472529 12 H -0.004786 0.000010 -0.004786 -0.000041 -0.041859 -0.041859 7 8 9 10 11 12 1 H 0.000886 0.000010 -0.029473 -0.004786 -0.029473 -0.004786 2 H -0.029473 -0.004786 -0.029473 -0.004786 0.000886 0.000010 3 H -0.029473 -0.004786 0.000886 0.000010 -0.029473 -0.004786 4 N 0.472529 -0.041859 0.472529 -0.041859 -0.021981 -0.000041 5 N -0.021981 -0.000041 0.472529 -0.041859 0.472529 -0.041859 6 N 0.472529 -0.041859 -0.021981 -0.000041 0.472529 -0.041859 7 B 3.488770 0.382915 -0.010125 0.003857 -0.010125 0.003857 8 H 0.382915 0.799000 0.003857 -0.000144 0.003857 -0.000144 9 B -0.010125 0.003857 3.488770 0.382915 -0.010125 0.003857 10 H 0.003857 -0.000144 0.382915 0.799000 0.003857 -0.000144 11 B -0.010125 0.003857 -0.010125 0.003857 3.488770 0.382915 12 H 0.003857 -0.000144 0.003857 -0.000144 0.382915 0.799000 Mulliken charges: 1 1 H 0.255879 2 H 0.255879 3 H 0.255879 4 N -0.435691 5 N -0.435691 6 N -0.435691 7 B 0.275835 8 H -0.096022 9 B 0.275835 10 H -0.096022 11 B 0.275835 12 H -0.096022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.179813 5 N -0.179813 6 N -0.179813 7 B 0.179813 9 B 0.179813 11 B 0.179813 Electronic spatial extent (au): = 464.2690 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= -33.0237 YY= -33.0237 ZZ= -36.6748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2170 YY= 1.2170 ZZ= -2.4341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -17.0325 ZZZ= 0.0000 XYY= 0.0000 XXY= 17.0325 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.7509 YYYY= -289.7509 ZZZZ= -36.1534 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -96.5836 XXZZ= -60.3789 YYZZ= -60.3789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.005033519248D+02 E-N=-9.651605341201D+02 KE= 2.405122322652D+02 Symmetry A1 KE= 1.512374809097D+02 Symmetry A2 KE= 2.969977796350D+00 Symmetry B1 KE= 8.104625413622D+01 Symmetry B2 KE= 5.258519422910D+00 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 1 0.000000000 -0.062176666 0.000000000 2 1 0.053846572 0.031088333 0.000000000 3 1 -0.053846572 0.031088333 0.000000000 4 7 -0.062354098 -0.036000155 0.000000000 5 7 0.000000000 0.072000310 0.000000000 6 7 0.062354098 -0.036000155 0.000000000 7 5 0.000000000 -0.040817916 0.000000000 8 1 0.000000000 -0.009539570 0.000000000 9 5 -0.035349352 0.020408958 0.000000000 10 1 -0.008261510 0.004769785 0.000000000 11 5 0.035349352 0.020408958 0.000000000 12 1 0.008261510 0.004769785 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072000310 RMS 0.030009843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062176666 RMS 0.018386308 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26185 0.33735 0.33735 0.33735 0.42112 Eigenvalues --- 0.42112 0.46453 0.46453 0.46453 0.46453 RFO step: Lambda=-4.54264937D-02 EMin= 2.28671594D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.04178167 RMS(Int)= 0.00029716 Iteration 2 RMS(Cart)= 0.00030210 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.96D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07780 -0.06218 0.00000 -0.14280 -0.14280 1.93500 R2 2.07780 -0.06218 0.00000 -0.14280 -0.14280 1.93500 R3 2.07780 -0.06218 0.00000 -0.14280 -0.14280 1.93500 R4 2.63624 0.03009 0.00000 0.05187 0.05187 2.68811 R5 2.63624 0.03009 0.00000 0.05187 0.05187 2.68811 R6 2.63624 0.03009 0.00000 0.05187 0.05187 2.68811 R7 2.63624 0.03009 0.00000 0.05187 0.05187 2.68811 R8 2.63624 0.03009 0.00000 0.05187 0.05187 2.68811 R9 2.63624 0.03009 0.00000 0.05187 0.05187 2.68811 R10 2.22988 0.00954 0.00000 0.02729 0.02729 2.25717 R11 2.22988 0.00954 0.00000 0.02729 0.02729 2.25717 R12 2.22988 0.00954 0.00000 0.02729 0.02729 2.25717 A1 2.09444 -0.00514 0.00000 -0.01703 -0.01703 2.07741 A2 2.09444 -0.00514 0.00000 -0.01703 -0.01703 2.07741 A3 2.09430 0.01028 0.00000 0.03406 0.03406 2.12836 A4 2.09444 -0.00514 0.00000 -0.01703 -0.01703 2.07741 A5 2.09444 -0.00514 0.00000 -0.01703 -0.01703 2.07741 A6 2.09430 0.01028 0.00000 0.03406 0.03406 2.12836 A7 2.09444 -0.00514 0.00000 -0.01703 -0.01703 2.07741 A8 2.09444 -0.00514 0.00000 -0.01703 -0.01703 2.07741 A9 2.09430 0.01028 0.00000 0.03406 0.03406 2.12836 A10 2.09449 -0.01028 0.00000 -0.03406 -0.03406 2.06043 A11 2.09435 0.00514 0.00000 0.01703 0.01703 2.11138 A12 2.09435 0.00514 0.00000 0.01703 0.01703 2.11138 A13 2.09449 -0.01028 0.00000 -0.03406 -0.03406 2.06043 A14 2.09435 0.00514 0.00000 0.01703 0.01703 2.11138 A15 2.09435 0.00514 0.00000 0.01703 0.01703 2.11138 A16 2.09449 -0.01028 0.00000 -0.03406 -0.03406 2.06043 A17 2.09435 0.00514 0.00000 0.01703 0.01703 2.11138 A18 2.09435 0.00514 0.00000 0.01703 0.01703 2.11138 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.062177 0.000015 NO RMS Force 0.018386 0.000010 NO Maximum Displacement 0.117746 0.000060 NO RMS Displacement 0.041920 0.000040 NO Predicted change in Energy=-2.442563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.432292 0.000000 2 1 0 -2.106427 -1.216146 0.000000 3 1 0 2.106427 -1.216146 0.000000 4 7 0 -1.219655 -0.704168 0.000000 5 7 0 0.000000 1.408336 0.000000 6 7 0 1.219655 -0.704168 0.000000 7 5 0 0.000000 -1.436230 0.000000 8 1 0 0.000000 -2.630673 0.000000 9 5 0 -1.243812 0.718115 0.000000 10 1 0 -2.278230 1.315337 0.000000 11 5 0 1.243812 0.718115 0.000000 12 1 0 2.278230 1.315337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.212854 0.000000 3 H 4.212854 4.212854 0.000000 4 N 3.365255 1.023956 3.365255 0.000000 5 N 1.023956 3.365255 3.365255 2.439310 0.000000 6 N 3.365255 3.365255 1.023956 2.439310 2.439310 7 B 3.868523 2.117893 2.117893 1.422488 2.844567 8 H 5.062966 2.537306 2.537306 2.280127 4.039010 9 B 2.117893 2.117893 3.868523 1.422488 1.422488 10 H 2.537306 2.537306 5.062966 2.280127 2.280127 11 B 2.117893 3.868523 2.117893 2.844567 1.422488 12 H 2.537306 5.062966 2.537306 4.039010 2.280127 6 7 8 9 10 6 N 0.000000 7 B 1.422488 0.000000 8 H 2.280127 1.194443 0.000000 9 B 2.844567 2.487624 3.572318 0.000000 10 H 4.039010 3.572318 4.556460 1.194443 0.000000 11 B 1.422488 2.487624 3.572318 2.487624 3.572318 12 H 2.280127 3.572318 4.556460 3.572318 4.556460 11 12 11 B 0.000000 12 H 1.194443 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=D03H [3C2(H1N1.B1H1)] New FWG=D03H [3C2(H1B1.N1H1)] 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 1 0 2.106427 -1.216146 0.000000 2 1 0 0.000000 2.432292 0.000000 3 1 0 -2.106427 -1.216146 0.000000 4 7 0 0.000000 1.408336 0.000000 5 7 0 1.219655 -0.704168 0.000000 6 7 0 -1.219655 -0.704168 0.000000 7 5 0 -1.243812 0.718115 0.000000 8 1 0 -2.278230 1.315337 0.000000 9 5 0 1.243812 0.718115 0.000000 10 1 0 2.278230 1.315337 0.000000 11 5 0 0.000000 -1.436230 0.000000 12 1 0 0.000000 -2.630673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3124826 5.3124826 2.6562413 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 198.3822201357 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.70D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.866025 0.000000 0.000000 -0.500000 Ang= -60.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.683583273 A.U. after 11 cycles NFock= 11 Conv=0.36D-09 -V/T= 2.0094 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 1 0.000000000 -0.012695753 0.000000000 2 1 0.010994845 0.006347877 0.000000000 3 1 -0.010994845 0.006347877 0.000000000 4 7 -0.011332024 -0.006542547 0.000000000 5 7 0.000000000 0.013085094 0.000000000 6 7 0.011332024 -0.006542547 0.000000000 7 5 0.000000000 -0.011070089 0.000000000 8 1 0.000000000 -0.000910284 0.000000000 9 5 -0.009586979 0.005535045 0.000000000 10 1 -0.000788329 0.000455142 0.000000000 11 5 0.009586979 0.005535045 0.000000000 12 1 0.000788329 0.000455142 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013085094 RMS 0.006162909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012695753 RMS 0.003838395 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.49D-02 DEPred=-2.44D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21916 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26331 0.33735 0.33735 0.34606 0.42249 Eigenvalues --- 0.42249 0.46035 0.46453 0.46453 0.46453 RFO step: Lambda=-4.85209217D-05 EMin= 2.28671594D-02 Quartic linear search produced a step of 0.22295. Iteration 1 RMS(Cart)= 0.00957387 RMS(Int)= 0.00002442 Iteration 2 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93500 -0.01270 -0.03184 0.00105 -0.03079 1.90421 R2 1.93500 -0.01270 -0.03184 0.00105 -0.03079 1.90421 R3 1.93500 -0.01270 -0.03184 0.00105 -0.03079 1.90421 R4 2.68811 0.00624 0.01157 0.00043 0.01199 2.70010 R5 2.68811 0.00624 0.01157 0.00043 0.01199 2.70010 R6 2.68811 0.00624 0.01157 0.00043 0.01199 2.70010 R7 2.68811 0.00624 0.01157 0.00043 0.01199 2.70010 R8 2.68811 0.00624 0.01157 0.00043 0.01199 2.70010 R9 2.68811 0.00624 0.01157 0.00043 0.01199 2.70010 R10 2.25717 0.00091 0.00609 -0.00535 0.00073 2.25790 R11 2.25717 0.00091 0.00609 -0.00535 0.00073 2.25790 R12 2.25717 0.00091 0.00609 -0.00535 0.00073 2.25790 A1 2.07741 -0.00145 -0.00380 -0.00176 -0.00555 2.07186 A2 2.07741 -0.00145 -0.00380 -0.00176 -0.00555 2.07186 A3 2.12836 0.00290 0.00759 0.00351 0.01111 2.13947 A4 2.07741 -0.00145 -0.00380 -0.00176 -0.00555 2.07186 A5 2.07741 -0.00145 -0.00380 -0.00176 -0.00555 2.07186 A6 2.12836 0.00290 0.00759 0.00351 0.01111 2.13947 A7 2.07741 -0.00145 -0.00380 -0.00176 -0.00555 2.07186 A8 2.07741 -0.00145 -0.00380 -0.00176 -0.00555 2.07186 A9 2.12836 0.00290 0.00759 0.00351 0.01111 2.13947 A10 2.06043 -0.00290 -0.00759 -0.00351 -0.01111 2.04932 A11 2.11138 0.00145 0.00380 0.00176 0.00555 2.11693 A12 2.11138 0.00145 0.00380 0.00176 0.00555 2.11693 A13 2.06043 -0.00290 -0.00759 -0.00351 -0.01111 2.04932 A14 2.11138 0.00145 0.00380 0.00176 0.00555 2.11693 A15 2.11138 0.00145 0.00380 0.00176 0.00555 2.11693 A16 2.06043 -0.00290 -0.00759 -0.00351 -0.01111 2.04932 A17 2.11138 0.00145 0.00380 0.00176 0.00555 2.11693 A18 2.11138 0.00145 0.00380 0.00176 0.00555 2.11693 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012696 0.000015 NO RMS Force 0.003838 0.000010 NO Maximum Displacement 0.027870 0.000060 NO RMS Displacement 0.009584 0.000040 NO Predicted change in Energy=-1.104551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.417544 0.000000 2 1 0 -2.093655 -1.208772 0.000000 3 1 0 2.093655 -1.208772 0.000000 4 7 0 -1.220993 -0.704941 0.000000 5 7 0 0.000000 1.409881 0.000000 6 7 0 1.220993 -0.704941 0.000000 7 5 0 0.000000 -1.447060 0.000000 8 1 0 0.000000 -2.641891 0.000000 9 5 0 -1.253191 0.723530 0.000000 10 1 0 -2.287945 1.320946 0.000000 11 5 0 1.253191 0.723530 0.000000 12 1 0 2.287945 1.320946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.187310 0.000000 3 H 4.187310 4.187310 0.000000 4 N 3.352721 1.007663 3.352721 0.000000 5 N 1.007663 3.352721 3.352721 2.441986 0.000000 6 N 3.352721 3.352721 1.007663 2.441986 2.441986 7 B 3.864604 2.107171 2.107171 1.428833 2.856941 8 H 5.059436 2.537168 2.537168 2.289673 4.051773 9 B 2.107171 2.107171 3.864604 1.428833 1.428833 10 H 2.537168 2.537168 5.059436 2.289673 2.289673 11 B 2.107171 3.864604 2.107171 2.856941 1.428833 12 H 2.537168 5.059436 2.537168 4.051773 2.289673 6 7 8 9 10 6 N 0.000000 7 B 1.428833 0.000000 8 H 2.289673 1.194831 0.000000 9 B 2.856941 2.506381 3.591176 0.000000 10 H 4.051773 3.591176 4.575890 1.194831 0.000000 11 B 1.428833 2.506381 3.591176 2.506381 3.591176 12 H 2.289673 3.591176 4.575890 3.591176 4.575890 11 12 11 B 0.000000 12 H 1.194831 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.093655 -1.208772 0.000000 2 1 0 0.000000 2.417544 0.000000 3 1 0 -2.093655 -1.208772 0.000000 4 7 0 0.000000 1.409881 0.000000 5 7 0 1.220993 -0.704941 0.000000 6 7 0 -1.220993 -0.704941 0.000000 7 5 0 -1.253191 0.723530 0.000000 8 1 0 -2.287945 1.320946 0.000000 9 5 0 1.253191 0.723530 0.000000 10 1 0 2.287945 1.320946 0.000000 11 5 0 0.000000 -1.447060 0.000000 12 1 0 0.000000 -2.641891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2798263 5.2798263 2.6399131 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.9630503285 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.84D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684559015 A.U. after 10 cycles NFock= 10 Conv=0.36D-09 -V/T= 2.0094 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 1 0.000000000 0.001673139 0.000000000 2 1 -0.001448981 -0.000836570 0.000000000 3 1 0.001448981 -0.000836570 0.000000000 4 7 0.001669081 0.000963644 0.000000000 5 7 0.000000000 -0.001927288 0.000000000 6 7 -0.001669081 0.000963644 0.000000000 7 5 0.000000000 -0.002529473 0.000000000 8 1 0.000000000 -0.000297077 0.000000000 9 5 -0.002190588 0.001264736 0.000000000 10 1 -0.000257276 0.000148539 0.000000000 11 5 0.002190588 0.001264736 0.000000000 12 1 0.000257276 0.000148539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529473 RMS 0.001040846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673139 RMS 0.000670667 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.76D-04 DEPred=-1.10D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 8.4853D-01 2.0824D-01 Trust test= 8.83D-01 RLast= 6.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20724 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26330 0.33735 0.33735 0.42279 0.42279 Eigenvalues --- 0.42687 0.46453 0.46453 0.46453 0.46481 RFO step: Lambda=-7.31349576D-05 EMin= 2.28671594D-02 Quartic linear search produced a step of 0.00891. Iteration 1 RMS(Cart)= 0.00248840 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90421 0.00167 -0.00027 0.00398 0.00370 1.90791 R2 1.90421 0.00167 -0.00027 0.00398 0.00370 1.90791 R3 1.90421 0.00167 -0.00027 0.00398 0.00370 1.90791 R4 2.70010 0.00131 0.00011 0.00322 0.00332 2.70343 R5 2.70010 0.00131 0.00011 0.00322 0.00332 2.70343 R6 2.70010 0.00131 0.00011 0.00322 0.00332 2.70343 R7 2.70010 0.00131 0.00011 0.00322 0.00332 2.70343 R8 2.70010 0.00131 0.00011 0.00322 0.00332 2.70343 R9 2.70010 0.00131 0.00011 0.00322 0.00332 2.70343 R10 2.25790 0.00030 0.00001 0.00122 0.00123 2.25913 R11 2.25790 0.00030 0.00001 0.00122 0.00123 2.25913 R12 2.25790 0.00030 0.00001 0.00122 0.00123 2.25913 A1 2.07186 -0.00039 -0.00005 -0.00193 -0.00198 2.06988 A2 2.07186 -0.00039 -0.00005 -0.00193 -0.00198 2.06988 A3 2.13947 0.00077 0.00010 0.00386 0.00396 2.14343 A4 2.07186 -0.00039 -0.00005 -0.00193 -0.00198 2.06988 A5 2.07186 -0.00039 -0.00005 -0.00193 -0.00198 2.06988 A6 2.13947 0.00077 0.00010 0.00386 0.00396 2.14343 A7 2.07186 -0.00039 -0.00005 -0.00193 -0.00198 2.06988 A8 2.07186 -0.00039 -0.00005 -0.00193 -0.00198 2.06988 A9 2.13947 0.00077 0.00010 0.00386 0.00396 2.14343 A10 2.04932 -0.00077 -0.00010 -0.00386 -0.00396 2.04536 A11 2.11693 0.00039 0.00005 0.00193 0.00198 2.11891 A12 2.11693 0.00039 0.00005 0.00193 0.00198 2.11891 A13 2.04932 -0.00077 -0.00010 -0.00386 -0.00396 2.04536 A14 2.11693 0.00039 0.00005 0.00193 0.00198 2.11891 A15 2.11693 0.00039 0.00005 0.00193 0.00198 2.11891 A16 2.04932 -0.00077 -0.00010 -0.00386 -0.00396 2.04536 A17 2.11693 0.00039 0.00005 0.00193 0.00198 2.11891 A18 2.11693 0.00039 0.00005 0.00193 0.00198 2.11891 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001673 0.000015 NO RMS Force 0.000671 0.000010 NO Maximum Displacement 0.007555 0.000060 NO RMS Displacement 0.002487 0.000040 NO Predicted change in Energy=-3.668524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419538 0.000000 2 1 0 -2.095382 -1.209769 0.000000 3 1 0 2.095382 -1.209769 0.000000 4 7 0 -1.221022 -0.704957 0.000000 5 7 0 0.000000 1.409915 0.000000 6 7 0 1.221022 -0.704957 0.000000 7 5 0 0.000000 -1.450409 0.000000 8 1 0 0.000000 -2.645889 0.000000 9 5 0 -1.256091 0.725205 0.000000 10 1 0 -2.291407 1.322945 0.000000 11 5 0 1.256091 0.725205 0.000000 12 1 0 2.291407 1.322945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190763 0.000000 3 H 4.190763 4.190763 0.000000 4 N 3.354604 1.009623 3.354604 0.000000 5 N 1.009623 3.354604 3.354604 2.442044 0.000000 6 N 3.354604 3.354604 1.009623 2.442044 2.442044 7 B 3.869948 2.109154 2.109154 1.430592 2.860324 8 H 5.065427 2.540288 2.540288 2.293057 4.055804 9 B 2.109154 2.109154 3.869948 1.430592 1.430592 10 H 2.540288 2.540288 5.065427 2.293057 2.293057 11 B 2.109154 3.869948 2.109154 2.860324 1.430592 12 H 2.540288 5.065427 2.540288 4.055804 2.293057 6 7 8 9 10 6 N 0.000000 7 B 1.430592 0.000000 8 H 2.293057 1.195480 0.000000 9 B 2.860324 2.512183 3.597505 0.000000 10 H 4.055804 3.597505 4.582815 1.195480 0.000000 11 B 1.430592 2.512183 3.597505 2.512183 3.597505 12 H 2.293057 3.597505 4.582815 3.597505 4.582815 11 12 11 B 0.000000 12 H 1.195480 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.095382 -1.209769 0.000000 2 1 0 0.000000 2.419538 0.000000 3 1 0 -2.095382 -1.209769 0.000000 4 7 0 0.000000 1.409915 0.000000 5 7 0 1.221022 -0.704957 0.000000 6 7 0 -1.221022 -0.704957 0.000000 7 5 0 -1.256091 0.725205 0.000000 8 1 0 -2.291407 1.322945 0.000000 9 5 0 1.256091 0.725205 0.000000 10 1 0 2.291407 1.322945 0.000000 11 5 0 0.000000 -1.450409 0.000000 12 1 0 0.000000 -2.645889 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683341 5.2683341 2.6341670 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7408804689 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684598280 A.U. after 8 cycles NFock= 8 Conv=0.64D-09 -V/T= 2.0096 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 1 0.000000000 0.000038919 0.000000000 2 1 -0.000033705 -0.000019460 0.000000000 3 1 0.000033705 -0.000019460 0.000000000 4 7 0.000342103 0.000197513 0.000000000 5 7 0.000000000 -0.000395026 0.000000000 6 7 -0.000342103 0.000197513 0.000000000 7 5 0.000000000 -0.000427935 0.000000000 8 1 0.000000000 0.000140365 0.000000000 9 5 -0.000370603 0.000213968 0.000000000 10 1 0.000121560 -0.000070183 0.000000000 11 5 0.000370603 0.000213968 0.000000000 12 1 -0.000121560 -0.000070183 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427935 RMS 0.000173299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168151 RMS 0.000077390 Search for a local minimum. Step number 4 out of a maximum of 64 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= -3.93D-05 DEPred=-3.67D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7727D-02 Trust test= 1.07D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17740 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26733 0.33735 0.33735 0.42287 0.42287 Eigenvalues --- 0.45359 0.46453 0.46453 0.46453 0.46491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.27479544D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07820 -0.07820 Iteration 1 RMS(Cart)= 0.00028545 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.80D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90791 0.00004 0.00029 -0.00017 0.00012 1.90804 R2 1.90791 0.00004 0.00029 -0.00017 0.00012 1.90804 R3 1.90791 0.00004 0.00029 -0.00017 0.00012 1.90804 R4 2.70343 -0.00003 0.00026 -0.00022 0.00004 2.70347 R5 2.70343 -0.00003 0.00026 -0.00022 0.00004 2.70347 R6 2.70343 -0.00003 0.00026 -0.00022 0.00004 2.70347 R7 2.70343 -0.00003 0.00026 -0.00022 0.00004 2.70347 R8 2.70343 -0.00003 0.00026 -0.00022 0.00004 2.70347 R9 2.70343 -0.00003 0.00026 -0.00022 0.00004 2.70347 R10 2.25913 -0.00014 0.00010 -0.00065 -0.00055 2.25857 R11 2.25913 -0.00014 0.00010 -0.00065 -0.00055 2.25857 R12 2.25913 -0.00014 0.00010 -0.00065 -0.00055 2.25857 A1 2.06988 -0.00008 -0.00015 -0.00031 -0.00047 2.06941 A2 2.06988 -0.00008 -0.00015 -0.00031 -0.00047 2.06941 A3 2.14343 0.00017 0.00031 0.00063 0.00094 2.14437 A4 2.06988 -0.00008 -0.00015 -0.00031 -0.00047 2.06941 A5 2.06988 -0.00008 -0.00015 -0.00031 -0.00047 2.06941 A6 2.14343 0.00017 0.00031 0.00063 0.00094 2.14437 A7 2.06988 -0.00008 -0.00015 -0.00031 -0.00047 2.06941 A8 2.06988 -0.00008 -0.00015 -0.00031 -0.00047 2.06941 A9 2.14343 0.00017 0.00031 0.00063 0.00094 2.14437 A10 2.04536 -0.00017 -0.00031 -0.00063 -0.00094 2.04442 A11 2.11891 0.00008 0.00015 0.00031 0.00047 2.11938 A12 2.11891 0.00008 0.00015 0.00031 0.00047 2.11938 A13 2.04536 -0.00017 -0.00031 -0.00063 -0.00094 2.04442 A14 2.11891 0.00008 0.00015 0.00031 0.00047 2.11938 A15 2.11891 0.00008 0.00015 0.00031 0.00047 2.11938 A16 2.04536 -0.00017 -0.00031 -0.00063 -0.00094 2.04442 A17 2.11891 0.00008 0.00015 0.00031 0.00047 2.11938 A18 2.11891 0.00008 0.00015 0.00031 0.00047 2.11938 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000168 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.000741 0.000060 NO RMS Displacement 0.000285 0.000040 NO Predicted change in Energy=-8.300799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.095107 -1.209610 0.000000 3 1 0 2.095107 -1.209610 0.000000 4 7 0 -1.220691 -0.704766 0.000000 5 7 0 0.000000 1.409532 0.000000 6 7 0 1.220691 -0.704766 0.000000 7 5 0 0.000000 -1.450802 0.000000 8 1 0 0.000000 -2.645988 0.000000 9 5 0 -1.256431 0.725401 0.000000 10 1 0 -2.291493 1.322994 0.000000 11 5 0 1.256431 0.725401 0.000000 12 1 0 2.291493 1.322994 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190214 0.000000 3 H 4.190214 4.190214 0.000000 4 N 3.354010 1.009689 3.354010 0.000000 5 N 1.009689 3.354010 3.354010 2.441381 0.000000 6 N 3.354010 3.354010 1.009689 2.441381 2.441381 7 B 3.870023 2.108944 2.108944 1.430613 2.860334 8 H 5.065209 2.540207 2.540207 2.293126 4.055520 9 B 2.108944 2.108944 3.870023 1.430613 1.430613 10 H 2.540207 2.540207 5.065209 2.293126 2.293126 11 B 2.108944 3.870023 2.108944 2.860334 1.430613 12 H 2.540207 5.065209 2.540207 4.055520 2.293126 6 7 8 9 10 6 N 0.000000 7 B 1.430613 0.000000 8 H 2.293126 1.195186 0.000000 9 B 2.860334 2.512862 3.597900 0.000000 10 H 4.055520 3.597900 4.582986 1.195186 0.000000 11 B 1.430613 2.512862 3.597900 2.512862 3.597900 12 H 2.293126 3.597900 4.582986 3.597900 4.582986 11 12 11 B 0.000000 12 H 1.195186 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.095107 -1.209610 0.000000 2 1 0 0.000000 2.419221 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 7 0 0.000000 1.409532 0.000000 5 7 0 1.220691 -0.704766 0.000000 6 7 0 -1.220691 -0.704766 0.000000 7 5 0 -1.256431 0.725401 0.000000 8 1 0 -2.291493 1.322994 0.000000 9 5 0 1.256431 0.725401 0.000000 10 1 0 2.291493 1.322994 0.000000 11 5 0 0.000000 -1.450802 0.000000 12 1 0 0.000000 -2.645988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2686316 5.2686316 2.6343158 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7463502043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684599192 A.U. after 7 cycles NFock= 7 Conv=0.40D-09 -V/T= 2.0096 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 1 0.000000000 0.000011964 0.000000000 2 1 -0.000010361 -0.000005982 0.000000000 3 1 0.000010361 -0.000005982 0.000000000 4 7 0.000058159 0.000033578 0.000000000 5 7 0.000000000 -0.000067157 0.000000000 6 7 -0.000058159 0.000033578 0.000000000 7 5 0.000000000 -0.000024832 0.000000000 8 1 0.000000000 0.000025532 0.000000000 9 5 -0.000021505 0.000012416 0.000000000 10 1 0.000022111 -0.000012766 0.000000000 11 5 0.000021505 0.000012416 0.000000000 12 1 -0.000022111 -0.000012766 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067157 RMS 0.000022214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027544 RMS 0.000012844 Search for a local minimum. Step number 5 out of a maximum of 64 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= -9.13D-07 DEPred=-8.30D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16599 0.22000 0.22000 0.26185 0.26185 Eigenvalues --- 0.26222 0.33735 0.33735 0.42287 0.42287 Eigenvalues --- 0.44104 0.46453 0.46453 0.46453 0.46878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.61705179D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15023 -0.16139 0.01116 Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.88D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90804 0.00001 -0.00002 0.00006 0.00003 1.90807 R2 1.90804 0.00001 -0.00002 0.00006 0.00003 1.90807 R3 1.90804 0.00001 -0.00002 0.00006 0.00003 1.90807 R4 2.70347 -0.00003 -0.00003 -0.00003 -0.00006 2.70341 R5 2.70347 -0.00003 -0.00003 -0.00003 -0.00006 2.70341 R6 2.70347 -0.00003 -0.00003 -0.00003 -0.00006 2.70341 R7 2.70347 -0.00003 -0.00003 -0.00003 -0.00006 2.70341 R8 2.70347 -0.00003 -0.00003 -0.00003 -0.00006 2.70341 R9 2.70347 -0.00003 -0.00003 -0.00003 -0.00006 2.70341 R10 2.25857 -0.00003 -0.00010 -0.00001 -0.00011 2.25847 R11 2.25857 -0.00003 -0.00010 -0.00001 -0.00011 2.25847 R12 2.25857 -0.00003 -0.00010 -0.00001 -0.00011 2.25847 A1 2.06941 -0.00001 -0.00005 0.00000 -0.00005 2.06936 A2 2.06941 -0.00001 -0.00005 0.00000 -0.00005 2.06936 A3 2.14437 0.00001 0.00010 -0.00001 0.00009 2.14446 A4 2.06941 -0.00001 -0.00005 0.00000 -0.00005 2.06936 A5 2.06941 -0.00001 -0.00005 0.00000 -0.00005 2.06936 A6 2.14437 0.00001 0.00010 -0.00001 0.00009 2.14446 A7 2.06941 -0.00001 -0.00005 0.00000 -0.00005 2.06936 A8 2.06941 -0.00001 -0.00005 0.00000 -0.00005 2.06936 A9 2.14437 0.00001 0.00010 -0.00001 0.00009 2.14446 A10 2.04442 -0.00001 -0.00010 0.00001 -0.00009 2.04433 A11 2.11938 0.00001 0.00005 0.00000 0.00005 2.11943 A12 2.11938 0.00001 0.00005 0.00000 0.00005 2.11943 A13 2.04442 -0.00001 -0.00010 0.00001 -0.00009 2.04433 A14 2.11938 0.00001 0.00005 0.00000 0.00005 2.11943 A15 2.11938 0.00001 0.00005 0.00000 0.00005 2.11943 A16 2.04442 -0.00001 -0.00010 0.00001 -0.00009 2.04433 A17 2.11938 0.00001 0.00005 0.00000 0.00005 2.11943 A18 2.11938 0.00001 0.00005 0.00000 0.00005 2.11943 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000132 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-1.543238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419169 0.000000 2 1 0 -2.095062 -1.209585 0.000000 3 1 0 2.095062 -1.209585 0.000000 4 7 0 -1.220630 -0.704731 0.000000 5 7 0 0.000000 1.409462 0.000000 6 7 0 1.220630 -0.704731 0.000000 7 5 0 0.000000 -1.450805 0.000000 8 1 0 0.000000 -2.645934 0.000000 9 5 0 -1.256434 0.725403 0.000000 10 1 0 -2.291446 1.322967 0.000000 11 5 0 1.256434 0.725403 0.000000 12 1 0 2.291446 1.322967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190124 0.000000 3 H 4.190124 4.190124 0.000000 4 N 3.353907 1.009707 3.353907 0.000000 5 N 1.009707 3.353907 3.353907 2.441260 0.000000 6 N 3.353907 3.353907 1.009707 2.441260 2.441260 7 B 3.869974 2.108903 2.108903 1.430582 2.860267 8 H 5.065103 2.540154 2.540154 2.293078 4.055396 9 B 2.108903 2.108903 3.869974 1.430582 1.430582 10 H 2.540154 2.540154 5.065103 2.293078 2.293078 11 B 2.108903 3.869974 2.108903 2.860267 1.430582 12 H 2.540154 5.065103 2.540154 4.055396 2.293078 6 7 8 9 10 6 N 0.000000 7 B 1.430582 0.000000 8 H 2.293078 1.195129 0.000000 9 B 2.860267 2.512868 3.597852 0.000000 10 H 4.055396 3.597852 4.582892 1.195129 0.000000 11 B 1.430582 2.512868 3.597852 2.512868 3.597852 12 H 2.293078 3.597852 4.582892 3.597852 4.582892 11 12 11 B 0.000000 12 H 1.195129 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.095062 -1.209585 0.000000 2 1 0 0.000000 2.419169 0.000000 3 1 0 -2.095062 -1.209585 0.000000 4 7 0 0.000000 1.409462 0.000000 5 7 0 1.220630 -0.704731 0.000000 6 7 0 -1.220630 -0.704731 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 1 0 -2.291446 1.322967 0.000000 9 5 0 1.256434 0.725403 0.000000 10 1 0 2.291446 1.322967 0.000000 11 5 0 0.000000 -1.450805 0.000000 12 1 0 0.000000 -2.645934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688943 5.2688943 2.6344471 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7509503397 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\borazine\PA_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.684599208 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -V/T= 2.0096 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 1 0.000000000 -0.000001243 0.000000000 2 1 0.000001077 0.000000622 0.000000000 3 1 -0.000001077 0.000000622 0.000000000 4 7 -0.000000547 -0.000000316 0.000000000 5 7 0.000000000 0.000000631 0.000000000 6 7 0.000000547 -0.000000316 0.000000000 7 5 0.000000000 0.000000528 0.000000000 8 1 0.000000000 -0.000000053 0.000000000 9 5 0.000000457 -0.000000264 0.000000000 10 1 -0.000000046 0.000000026 0.000000000 11 5 -0.000000457 -0.000000264 0.000000000 12 1 0.000000046 0.000000026 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001243 RMS 0.000000345 Search for a local minimum. Step number 6 out of a maximum of 64 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= -1.58D-08 DEPred=-1.54D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.65D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16557 0.22000 0.22000 0.26025 0.26185 Eigenvalues --- 0.26185 0.33735 0.33735 0.42287 0.42287 Eigenvalues --- 0.42339 0.46453 0.46453 0.46453 0.46689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98180 0.02233 -0.00478 0.00065 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.70D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R5 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R6 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R7 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R8 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R9 2.70341 0.00000 0.00000 0.00000 0.00000 2.70341 R10 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R11 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R12 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 A1 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A2 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A3 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A4 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A5 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A6 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A7 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A8 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A9 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A10 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A11 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A12 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A13 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A14 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A15 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A17 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A18 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-7.009520D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,6) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,7) 1.4306 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4306 -DE/DX = 0.0 ! ! R6 R(5,9) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,11) 1.4306 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4306 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1951 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1951 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1951 -DE/DX = 0.0 ! ! A1 A(2,4,7) 118.5659 -DE/DX = 0.0 ! ! A2 A(2,4,9) 118.5659 -DE/DX = 0.0 ! ! A3 A(7,4,9) 122.8683 -DE/DX = 0.0 ! ! A4 A(1,5,9) 118.5659 -DE/DX = 0.0 ! ! A5 A(1,5,11) 118.5659 -DE/DX = 0.0 ! ! A6 A(9,5,11) 122.8683 -DE/DX = 0.0 ! ! A7 A(3,6,7) 118.5659 -DE/DX = 0.0 ! ! A8 A(3,6,11) 118.5659 -DE/DX = 0.0 ! ! A9 A(7,6,11) 122.8683 -DE/DX = 0.0 ! ! A10 A(4,7,6) 117.1317 -DE/DX = 0.0 ! ! A11 A(4,7,8) 121.4341 -DE/DX = 0.0 ! ! A12 A(6,7,8) 121.4341 -DE/DX = 0.0 ! ! A13 A(4,9,5) 117.1317 -DE/DX = 0.0 ! ! A14 A(4,9,10) 121.4341 -DE/DX = 0.0 ! ! A15 A(5,9,10) 121.4341 -DE/DX = 0.0 ! ! A16 A(5,11,6) 117.1317 -DE/DX = 0.0 ! ! A17 A(5,11,12) 121.4341 -DE/DX = 0.0 ! ! A18 A(6,11,12) 121.4341 -DE/DX = 0.0 ! ! D1 D(2,4,7,6) 180.0 -DE/DX = 0.0 ! ! D2 D(2,4,7,8) 0.0 -DE/DX = 0.0 ! ! D3 D(9,4,7,6) 0.0 -DE/DX = 0.0 ! ! D4 D(9,4,7,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,4,9,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,4,9,10) 0.0 -DE/DX = 0.0 ! ! D7 D(7,4,9,5) 0.0 -DE/DX = 0.0 ! ! D8 D(7,4,9,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,5,9,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,5,9,10) 0.0 -DE/DX = 0.0 ! ! D11 D(11,5,9,4) 0.0 -DE/DX = 0.0 ! ! D12 D(11,5,9,10) 180.0 -DE/DX = 0.0 ! ! D13 D(1,5,11,6) 180.0 -DE/DX = 0.0 ! ! D14 D(1,5,11,12) 0.0 -DE/DX = 0.0 ! ! D15 D(9,5,11,6) 0.0 -DE/DX = 0.0 ! ! D16 D(9,5,11,12) 180.0 -DE/DX = 0.0 ! ! D17 D(3,6,7,4) 180.0 -DE/DX = 0.0 ! ! D18 D(3,6,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(11,6,7,4) 0.0 -DE/DX = 0.0 ! ! D20 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D21 D(3,6,11,5) 180.0 -DE/DX = 0.0 ! ! D22 D(3,6,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(7,6,11,5) 0.0 -DE/DX = 0.0 ! ! D24 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419169 0.000000 2 1 0 -2.095062 -1.209585 0.000000 3 1 0 2.095062 -1.209585 0.000000 4 7 0 -1.220630 -0.704731 0.000000 5 7 0 0.000000 1.409462 0.000000 6 7 0 1.220630 -0.704731 0.000000 7 5 0 0.000000 -1.450805 0.000000 8 1 0 0.000000 -2.645934 0.000000 9 5 0 -1.256434 0.725403 0.000000 10 1 0 -2.291446 1.322967 0.000000 11 5 0 1.256434 0.725403 0.000000 12 1 0 2.291446 1.322967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190124 0.000000 3 H 4.190124 4.190124 0.000000 4 N 3.353907 1.009707 3.353907 0.000000 5 N 1.009707 3.353907 3.353907 2.441260 0.000000 6 N 3.353907 3.353907 1.009707 2.441260 2.441260 7 B 3.869974 2.108903 2.108903 1.430582 2.860267 8 H 5.065103 2.540154 2.540154 2.293078 4.055396 9 B 2.108903 2.108903 3.869974 1.430582 1.430582 10 H 2.540154 2.540154 5.065103 2.293078 2.293078 11 B 2.108903 3.869974 2.108903 2.860267 1.430582 12 H 2.540154 5.065103 2.540154 4.055396 2.293078 6 7 8 9 10 6 N 0.000000 7 B 1.430582 0.000000 8 H 2.293078 1.195129 0.000000 9 B 2.860267 2.512868 3.597852 0.000000 10 H 4.055396 3.597852 4.582892 1.195129 0.000000 11 B 1.430582 2.512868 3.597852 2.512868 3.597852 12 H 2.293078 3.597852 4.582892 3.597852 4.582892 11 12 11 B 0.000000 12 H 1.195129 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.095062 -1.209585 0.000000 2 1 0 0.000000 2.419169 0.000000 3 1 0 -2.095062 -1.209585 0.000000 4 7 0 0.000000 1.409462 0.000000 5 7 0 1.220630 -0.704731 0.000000 6 7 0 -1.220630 -0.704731 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 1 0 -2.291446 1.322967 0.000000 9 5 0 1.256434 0.725403 0.000000 10 1 0 2.291446 1.322967 0.000000 11 5 0 0.000000 -1.450805 0.000000 12 1 0 0.000000 -2.645934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688943 5.2688943 2.6344471 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.000107 -0.000107 0.002242 0.356214 0.002242 2 H -0.000107 0.455252 -0.000107 0.356214 0.002242 0.002242 3 H -0.000107 -0.000107 0.455252 0.002242 0.002242 0.356214 4 N 0.002242 0.356214 0.002242 6.334863 -0.026621 -0.026621 5 N 0.356214 0.002242 0.002242 -0.026621 6.334863 -0.026621 6 N 0.002242 0.002242 0.356214 -0.026621 -0.026621 6.334863 7 B 0.000833 -0.030045 -0.030045 0.460195 -0.017051 0.460195 8 H 0.000008 -0.003445 -0.003445 -0.037329 -0.000062 -0.037329 9 B -0.030045 -0.030045 0.000833 0.460195 0.460195 -0.017051 10 H -0.003445 -0.003445 0.000008 -0.037329 -0.037329 -0.000062 11 B -0.030045 0.000833 -0.030045 -0.017051 0.460195 0.460195 12 H -0.003445 0.000008 -0.003445 -0.000062 -0.037329 -0.037329 7 8 9 10 11 12 1 H 0.000833 0.000008 -0.030045 -0.003445 -0.030045 -0.003445 2 H -0.030045 -0.003445 -0.030045 -0.003445 0.000833 0.000008 3 H -0.030045 -0.003445 0.000833 0.000008 -0.030045 -0.003445 4 N 0.460195 -0.037329 0.460195 -0.037329 -0.017051 -0.000062 5 N -0.017051 -0.000062 0.460195 -0.037329 0.460195 -0.037329 6 N 0.460195 -0.037329 -0.017051 -0.000062 0.460195 -0.037329 7 B 3.477723 0.383121 -0.009024 0.002909 -0.009024 0.002909 8 H 0.383121 0.779632 0.002909 -0.000098 0.002909 -0.000098 9 B -0.009024 0.002909 3.477723 0.383121 -0.009024 0.002909 10 H 0.002909 -0.000098 0.383121 0.779632 0.002909 -0.000098 11 B -0.009024 0.002909 -0.009024 0.002909 3.477723 0.383121 12 H 0.002909 -0.000098 0.002909 -0.000098 0.383121 0.779632 Mulliken charges: 1 1 H 0.250406 2 H 0.250406 3 H 0.250406 4 N -0.470938 5 N -0.470938 6 N -0.470938 7 B 0.307303 8 H -0.086771 9 B 0.307303 10 H -0.086771 11 B 0.307303 12 H -0.086771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220532 5 N -0.220532 6 N -0.220532 7 B 0.220532 9 B 0.220532 11 B 0.220532 Electronic spatial extent (au): = 476.2372 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= -33.2458 YY= -33.2458 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3982 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3982 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8711 YYYY= -303.8711 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7537 YYZZ= -61.7537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509503397D+02 E-N=-9.595040799791D+02 KE= 2.403802675027D+02 Symmetry A1 KE= 1.512551394857D+02 Symmetry A2 KE= 2.950933247621D+00 Symmetry B1 KE= 8.093703126117D+01 Symmetry B2 KE= 5.237163508267D+00 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|PA2612|15 -Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||borazine optimization||0,1|H,-0.0000000003 ,2.4191692826,0.|H,-2.0950620545,-1.2095846412,0.|H,2.0950620548,-1.20 95846407,0.|N,-1.2206299945,-0.7047310558,0.|N,-0.0000000002,1.4094621 121,0.|N,1.2206299946,-0.7047310556,0.|B,0.0000000002,-1.4508052012,0. |H,0.0000000003,-2.6459341058,0.|B,-1.2564341605,0.7254026008,0.|H,-2. 2914461527,1.322967053,0.|B,1.2564341603,0.7254026011,0.|H,2.291446152 4,1.3229670535,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.684599 2|RMSD=5.242e-010|RMSF=4.307e-007|Dipole=0.,0.,0.|Quadrupole=0.8861075 ,0.8861075,-1.772215,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 11:24:54 2014.