Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 18-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Borazi ne\KN_borazine_opt631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=2,38=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=2,38=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 6-31G Optimisation (d,p) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09507 -1.20959 0. H 0. -2.64595 0. H -2.09507 -1.20959 0. H -2.29146 1.32297 0. H 0. 2.41918 0. H 2.29146 1.32297 0. N 0. 1.40946 0. N 1.22063 -0.70473 0. N -1.22063 -0.70473 0. B 1.25642 0.7254 0. B -1.25642 0.7254 0. B 0. -1.45079 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 estimate D2E/DX2 ! ! R2 R(2,12) 1.1952 estimate D2E/DX2 ! ! R3 R(3,9) 1.0097 estimate D2E/DX2 ! ! R4 R(4,11) 1.1952 estimate D2E/DX2 ! ! R5 R(5,7) 1.0097 estimate D2E/DX2 ! ! R6 R(6,10) 1.1952 estimate D2E/DX2 ! ! R7 R(7,10) 1.4306 estimate D2E/DX2 ! ! R8 R(7,11) 1.4306 estimate D2E/DX2 ! ! R9 R(8,10) 1.4306 estimate D2E/DX2 ! ! R10 R(8,12) 1.4306 estimate D2E/DX2 ! ! R11 R(9,11) 1.4306 estimate D2E/DX2 ! ! R12 R(9,12) 1.4306 estimate D2E/DX2 ! ! A1 A(5,7,10) 118.5661 estimate D2E/DX2 ! ! A2 A(5,7,11) 118.5661 estimate D2E/DX2 ! ! A3 A(10,7,11) 122.8678 estimate D2E/DX2 ! ! A4 A(1,8,10) 118.5661 estimate D2E/DX2 ! ! A5 A(1,8,12) 118.5661 estimate D2E/DX2 ! ! A6 A(10,8,12) 122.8678 estimate D2E/DX2 ! ! A7 A(3,9,11) 118.5661 estimate D2E/DX2 ! ! A8 A(3,9,12) 118.5661 estimate D2E/DX2 ! ! A9 A(11,9,12) 122.8678 estimate D2E/DX2 ! ! A10 A(6,10,7) 121.4339 estimate D2E/DX2 ! ! A11 A(6,10,8) 121.4339 estimate D2E/DX2 ! ! A12 A(7,10,8) 117.1322 estimate D2E/DX2 ! ! A13 A(4,11,7) 121.4339 estimate D2E/DX2 ! ! A14 A(4,11,9) 121.4339 estimate D2E/DX2 ! ! A15 A(7,11,9) 117.1322 estimate D2E/DX2 ! ! A16 A(2,12,8) 121.4339 estimate D2E/DX2 ! ! A17 A(2,12,9) 121.4339 estimate D2E/DX2 ! ! A18 A(8,12,9) 117.1322 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0 estimate D2E/DX2 ! ! D9 D(1,8,10,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,10,6) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(1,8,12,2) 0.0 estimate D2E/DX2 ! ! D14 D(1,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,9,11,4) 0.0 estimate D2E/DX2 ! ! D18 D(3,9,11,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,4) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.0 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 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 1 0 2.095068 -1.209588 0.000000 2 1 0 0.000000 -2.645946 0.000000 3 1 0 -2.095068 -1.209588 0.000000 4 1 0 -2.291457 1.322973 0.000000 5 1 0 0.000000 2.419176 0.000000 6 1 0 2.291457 1.322973 0.000000 7 7 0 0.000000 1.409457 0.000000 8 7 0 1.220626 -0.704729 0.000000 9 7 0 -1.220626 -0.704729 0.000000 10 5 0 1.256424 0.725396 0.000000 11 5 0 -1.256424 0.725396 0.000000 12 5 0 0.000000 -1.450793 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540164 0.000000 3 H 4.190136 2.540164 0.000000 4 H 5.065122 4.582913 2.540164 0.000000 5 H 4.190136 5.065122 4.190136 2.540164 0.000000 6 H 2.540164 4.582913 5.065122 4.582913 2.540164 7 N 3.353909 4.055403 3.353909 2.293088 1.009719 8 N 1.009719 2.293088 3.353909 4.055403 3.353909 9 N 3.353909 2.293088 1.009719 2.293088 3.353909 10 B 2.108907 3.597854 3.869969 3.597854 2.108907 11 B 3.869969 3.597854 2.108907 1.195153 2.108907 12 B 2.108907 1.195153 2.108907 3.597854 3.869969 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 N 2.293088 2.441251 0.000000 9 N 4.055403 2.441251 2.441251 0.000000 10 B 1.195153 1.430573 1.430573 2.860250 0.000000 11 B 3.597854 1.430573 2.860250 1.430573 2.512847 12 B 3.597854 2.860250 1.430573 1.430573 2.512847 11 12 11 B 0.000000 12 B 2.512847 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 2.095068 -1.209588 0.000000 2 1 0 0.000000 -2.645946 0.000000 3 1 0 -2.095068 -1.209588 0.000000 4 1 0 -2.291457 1.322973 0.000000 5 1 0 0.000000 2.419176 0.000000 6 1 0 2.291457 1.322973 0.000000 7 7 0 0.000000 1.409457 0.000000 8 7 0 1.220626 -0.704729 0.000000 9 7 0 -1.220626 -0.704729 0.000000 10 5 0 1.256424 0.725396 0.000000 11 5 0 -1.256424 0.725396 0.000000 12 5 0 0.000000 -1.450793 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689350 5.2689350 2.6344675 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 197.7514562924 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 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') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (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') (A2") (A1') (E') (E') (A1') (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") (A1') (E') (E') (A2') (E') (E') (A1') (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-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) = -242.684599115 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** 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 -6.74680 Alpha occ. eigenvalues -- -6.74680 -0.88857 -0.83517 -0.83517 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08950 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45506 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63684 0.67020 Alpha virt. eigenvalues -- 0.76390 0.76390 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83799 0.87419 0.88030 0.88495 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02088 1.07214 1.07214 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20965 1.20965 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30851 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66278 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84803 1.84803 1.91406 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32502 2.33073 2.33073 2.34717 Alpha virt. eigenvalues -- 2.34717 2.35661 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47260 2.49609 2.49609 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73527 2.90040 2.90040 Alpha virt. eigenvalues -- 2.90129 3.11332 3.14799 3.14799 3.15220 Alpha virt. eigenvalues -- 3.44209 3.44209 3.56577 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16630 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455251 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779635 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455251 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779635 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455251 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779635 7 N 0.002242 -0.000062 0.002242 -0.037329 0.356213 -0.037329 8 N 0.356213 -0.037329 0.002242 -0.000062 0.002242 -0.037329 9 N 0.002242 -0.037329 0.356213 -0.037329 0.002242 -0.000062 10 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383121 11 B 0.000833 0.002909 -0.030045 0.383121 -0.030045 0.002909 12 B -0.030045 0.383121 -0.030045 0.002909 0.000833 0.002909 7 8 9 10 11 12 1 H 0.002242 0.356213 0.002242 -0.030045 0.000833 -0.030045 2 H -0.000062 -0.037329 -0.037329 0.002909 0.002909 0.383121 3 H 0.002242 0.002242 0.356213 0.000833 -0.030045 -0.030045 4 H -0.037329 -0.000062 -0.037329 0.002909 0.383121 0.002909 5 H 0.356213 0.002242 0.002242 -0.030045 -0.030045 0.000833 6 H -0.037329 -0.037329 -0.000062 0.383121 0.002909 0.002909 7 N 6.334851 -0.026620 -0.026620 0.460196 0.460196 -0.017052 8 N -0.026620 6.334851 -0.026620 0.460196 -0.017052 0.460196 9 N -0.026620 -0.026620 6.334851 -0.017052 0.460196 0.460196 10 B 0.460196 0.460196 -0.017052 3.477730 -0.009024 -0.009024 11 B 0.460196 -0.017052 0.460196 -0.009024 3.477730 -0.009024 12 B -0.017052 0.460196 0.460196 -0.009024 -0.009024 3.477730 Mulliken charges: 1 1 H 0.250409 2 H -0.086775 3 H 0.250409 4 H -0.086775 5 H 0.250409 6 H -0.086775 7 N -0.470929 8 N -0.470929 9 N -0.470929 10 B 0.307294 11 B 0.307294 12 B 0.307294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220520 8 N -0.220520 9 N -0.220520 10 B 0.220520 11 B 0.220520 12 B 0.220520 Electronic spatial extent (au): = 476.2356 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= -33.2460 YY= -33.2460 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= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3990 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3990 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8719 YYYY= -303.8719 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7538 YYZZ= -61.7538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977514562924D+02 E-N=-9.595050369053D+02 KE= 2.403802426973D+02 Symmetry A1 KE= 1.512550944028D+02 Symmetry A2 KE= 2.950938678771D+00 Symmetry B1 KE= 8.093703887123D+01 Symmetry B2 KE= 5.237170744446D+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 -0.000010027 0.000005789 0.000000000 2 1 0.000000000 0.000011035 0.000000000 3 1 0.000010027 0.000005789 0.000000000 4 1 0.000009557 -0.000005517 0.000000000 5 1 0.000000000 -0.000011578 0.000000000 6 1 -0.000009557 -0.000005517 0.000000000 7 7 0.000000000 0.000014668 0.000000000 8 7 0.000012703 -0.000007334 0.000000000 9 7 -0.000012703 -0.000007334 0.000000000 10 5 0.000016917 0.000009767 0.000000000 11 5 -0.000016917 0.000009767 0.000000000 12 5 0.000000000 -0.000019534 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019534 RMS 0.000008429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011578 RMS 0.000004274 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 --- 0.01817 0.01817 0.01817 0.01817 0.01817 Eigenvalues --- 0.01817 0.01817 0.01817 0.01817 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25022 0.25022 Eigenvalues --- 0.25022 0.37686 0.37686 0.40907 0.40907 Eigenvalues --- 0.40907 0.40907 0.46020 0.46020 0.46020 RFO step: Lambda= 0.00000000D+00 EMin= 1.81665905D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90809 -0.00001 0.00000 -0.00003 -0.00003 1.90807 R2 2.25851 -0.00001 0.00000 -0.00004 -0.00004 2.25847 R3 1.90809 -0.00001 0.00000 -0.00003 -0.00003 1.90807 R4 2.25851 -0.00001 0.00000 -0.00004 -0.00004 2.25847 R5 1.90809 -0.00001 0.00000 -0.00003 -0.00003 1.90807 R6 2.25851 -0.00001 0.00000 -0.00004 -0.00004 2.25847 R7 2.70339 0.00001 0.00000 0.00001 0.00001 2.70341 R8 2.70339 0.00001 0.00000 0.00001 0.00001 2.70341 R9 2.70339 0.00001 0.00000 0.00001 0.00001 2.70341 R10 2.70339 0.00001 0.00000 0.00001 0.00001 2.70341 R11 2.70339 0.00001 0.00000 0.00001 0.00001 2.70341 R12 2.70339 0.00001 0.00000 0.00001 0.00001 2.70341 A1 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A2 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A3 2.14445 0.00000 0.00000 0.00001 0.00001 2.14445 A4 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A5 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A6 2.14445 0.00000 0.00000 0.00001 0.00001 2.14445 A7 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A8 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 A9 2.14445 0.00000 0.00000 0.00001 0.00001 2.14445 A10 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A11 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A12 2.04434 0.00000 0.00000 -0.00001 -0.00001 2.04434 A13 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A14 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A15 2.04434 0.00000 0.00000 -0.00001 -0.00001 2.04434 A16 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A17 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A18 2.04434 0.00000 0.00000 -0.00001 -0.00001 2.04434 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.449639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1952 -DE/DX = 0.0 ! ! R3 R(3,9) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,11) 1.1952 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1952 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 118.5661 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5661 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8678 -DE/DX = 0.0 ! ! A4 A(1,8,10) 118.5661 -DE/DX = 0.0 ! ! A5 A(1,8,12) 118.5661 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8678 -DE/DX = 0.0 ! ! A7 A(3,9,11) 118.5661 -DE/DX = 0.0 ! ! A8 A(3,9,12) 118.5661 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8678 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4339 -DE/DX = 0.0 ! ! A11 A(6,10,8) 121.4339 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1322 -DE/DX = 0.0 ! ! A13 A(4,11,7) 121.4339 -DE/DX = 0.0 ! ! A14 A(4,11,9) 121.4339 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1322 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4339 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4339 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1322 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,10,6) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,9,11,4) 0.0 -DE/DX = 0.0 ! ! D18 D(3,9,11,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095068 -1.209588 0.000000 2 1 0 0.000000 -2.645946 0.000000 3 1 0 -2.095068 -1.209588 0.000000 4 1 0 -2.291457 1.322973 0.000000 5 1 0 0.000000 2.419176 0.000000 6 1 0 2.291457 1.322973 0.000000 7 7 0 0.000000 1.409457 0.000000 8 7 0 1.220626 -0.704729 0.000000 9 7 0 -1.220626 -0.704729 0.000000 10 5 0 1.256424 0.725396 0.000000 11 5 0 -1.256424 0.725396 0.000000 12 5 0 0.000000 -1.450793 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540164 0.000000 3 H 4.190136 2.540164 0.000000 4 H 5.065122 4.582913 2.540164 0.000000 5 H 4.190136 5.065122 4.190136 2.540164 0.000000 6 H 2.540164 4.582913 5.065122 4.582913 2.540164 7 N 3.353909 4.055403 3.353909 2.293088 1.009719 8 N 1.009719 2.293088 3.353909 4.055403 3.353909 9 N 3.353909 2.293088 1.009719 2.293088 3.353909 10 B 2.108907 3.597854 3.869969 3.597854 2.108907 11 B 3.869969 3.597854 2.108907 1.195153 2.108907 12 B 2.108907 1.195153 2.108907 3.597854 3.869969 6 7 8 9 10 6 H 0.000000 7 N 2.293088 0.000000 8 N 2.293088 2.441251 0.000000 9 N 4.055403 2.441251 2.441251 0.000000 10 B 1.195153 1.430573 1.430573 2.860250 0.000000 11 B 3.597854 1.430573 2.860250 1.430573 2.512847 12 B 3.597854 2.860250 1.430573 1.430573 2.512847 11 12 11 B 0.000000 12 B 2.512847 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 2.095068 -1.209588 0.000000 2 1 0 0.000000 -2.645946 0.000000 3 1 0 -2.095068 -1.209588 0.000000 4 1 0 -2.291457 1.322973 0.000000 5 1 0 0.000000 2.419176 0.000000 6 1 0 2.291457 1.322973 0.000000 7 7 0 0.000000 1.409457 0.000000 8 7 0 1.220626 -0.704729 0.000000 9 7 0 -1.220626 -0.704729 0.000000 10 5 0 1.256424 0.725396 0.000000 11 5 0 -1.256424 0.725396 0.000000 12 5 0 0.000000 -1.450793 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689350 5.2689350 2.6344675 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|KN812|18- Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Borazine 6-31G Optimisation (d,p)||0,1|H,2.0950678125,-1 .2095879657,0.|H,0.,-2.64594626,0.|H,-2.0950678125,-1.2095879657,0.|H, -2.291456678,1.3229731296,0.|H,0.,2.4191759308,0.|H,2.291456678,1.3229 731296,0.|N,0.,1.40945704,0.|N,1.2206256024,-0.7047285204,0.|N,-1.2206 256024,-0.7047285204,0.|B,1.2564235717,0.7253964871,0.|B,-1.2564235717 ,0.7253964871,0.|B,0.,-1.4507929749,0.||Version=EM64W-G09RevD.01|State =1-A1'|HF=-242.6845991|RMSD=3.513e-009|RMSF=8.429e-006|Dipole=0.,0.,0. |Quadrupole=0.8860597,0.8860597,-1.7721194,0.,0.,0.|PG=D03H [3C2(H1B1. N1H1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 18 11:05:48 2014.