Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G_SYMM.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.49461 0. H -2.1604 1.24731 0. H -2.16039 -1.2473 0. H 0. -2.49461 0. H 2.16039 -1.2473 0. H 2.1604 1.24731 0. B 1.2081 -0.69749 0. B 0. 1.39499 0. B -1.2081 -0.69749 0. N 1.20811 0.6975 0. N 0. -1.395 0. N -1.20811 0.6975 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0996 estimate D2E/DX2 ! ! R3 R(3,9) 1.0996 estimate D2E/DX2 ! ! R4 R(4,11) 1.0996 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,11) 1.395 estimate D2E/DX2 ! ! R9 R(8,10) 1.395 estimate D2E/DX2 ! ! R10 R(8,12) 1.395 estimate D2E/DX2 ! ! R11 R(9,11) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9996 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.9996 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0008 estimate D2E/DX2 ! ! A4 A(1,8,10) 119.9996 estimate D2E/DX2 ! ! A5 A(1,8,12) 119.9996 estimate D2E/DX2 ! ! A6 A(10,8,12) 120.0008 estimate D2E/DX2 ! ! A7 A(3,9,11) 119.9996 estimate D2E/DX2 ! ! A8 A(3,9,12) 119.9996 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0008 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0004 estimate D2E/DX2 ! ! A11 A(6,10,8) 120.0004 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9992 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0004 estimate D2E/DX2 ! ! A14 A(4,11,9) 120.0004 estimate D2E/DX2 ! ! A15 A(7,11,9) 119.9992 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0004 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0004 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9992 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 0.000000 2.494606 0.000000 2 1 0 -2.160398 1.247306 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 0.000000 -2.494612 0.000000 5 1 0 2.160392 -1.247303 0.000000 6 1 0 2.160398 1.247306 0.000000 7 5 0 1.208096 -0.697494 0.000000 8 5 0 0.000000 1.394989 0.000000 9 5 0 -1.208096 -0.697494 0.000000 10 7 0 1.208106 0.697500 0.000000 11 7 0 0.000000 -1.395001 0.000000 12 7 0 -1.208106 0.697500 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494609 0.000000 3 H 4.320784 2.494609 0.000000 4 H 4.989218 4.320795 2.494609 0.000000 5 H 4.320784 4.989218 4.320785 2.494609 0.000000 6 H 2.494609 4.320795 4.989218 4.320795 2.494609 7 B 3.413063 3.889601 3.413063 2.165439 1.099617 8 B 1.099617 2.165439 3.413063 3.889601 3.413063 9 B 3.413063 2.165439 1.099617 2.165439 3.413063 10 N 2.165435 3.413078 3.889607 3.413078 2.165435 11 N 3.889607 3.413078 2.165435 1.099612 2.165435 12 N 2.165435 1.099612 2.165435 3.413078 3.889607 6 7 8 9 10 6 H 0.000000 7 B 2.165439 0.000000 8 B 2.165439 2.416192 0.000000 9 B 3.889601 2.416192 2.416192 0.000000 10 N 1.099612 1.394995 1.394995 2.789989 0.000000 11 N 3.413078 1.394995 2.789989 1.394995 2.416212 12 N 3.413078 2.789989 1.394995 1.394995 2.416212 11 12 11 N 0.000000 12 N 2.416212 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 2.160392 -1.247303 0.000000 2 1 0 0.000000 -2.494612 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 -2.160398 1.247306 0.000000 5 1 0 0.000000 2.494606 0.000000 6 1 0 2.160398 1.247306 0.000000 7 5 0 0.000000 1.394989 0.000000 8 5 0 1.208096 -0.697494 0.000000 9 5 0 -1.208096 -0.697494 0.000000 10 7 0 1.208106 0.697500 0.000000 11 7 0 -1.208106 0.697500 0.000000 12 7 0 0.000000 -1.395001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5036050 5.5036050 2.7518025 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 201.5036454218 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= 4.80D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (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') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (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') (E') (E') (A1') (E') (E') (E') (E') (A1') (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) = -242.643841137 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0076 ********************************************************************** 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') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31517 -14.31517 -14.31517 -6.72239 -6.72238 Alpha occ. eigenvalues -- -6.72238 -0.89039 -0.82753 -0.82753 -0.53978 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43623 -0.43200 -0.43200 Alpha occ. eigenvalues -- -0.38972 -0.36797 -0.31462 -0.31462 -0.27702 Alpha occ. eigenvalues -- -0.27702 Alpha virt. eigenvalues -- 0.03660 0.03660 0.05602 0.09774 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18921 0.21996 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29745 0.29745 0.31245 0.36645 0.36645 Alpha virt. eigenvalues -- 0.42461 0.42461 0.42994 0.47720 0.48268 Alpha virt. eigenvalues -- 0.48268 0.58171 0.58171 0.68623 0.71748 Alpha virt. eigenvalues -- 0.78013 0.78013 0.79156 0.79156 0.80880 Alpha virt. eigenvalues -- 0.80880 0.82749 0.89473 0.92630 0.92924 Alpha virt. eigenvalues -- 0.92924 1.02327 1.09156 1.09156 1.10402 Alpha virt. eigenvalues -- 1.10580 1.22404 1.23335 1.23335 1.29134 Alpha virt. eigenvalues -- 1.29134 1.30201 1.31430 1.31430 1.45585 Alpha virt. eigenvalues -- 1.45585 1.51666 1.69800 1.78311 1.78311 Alpha virt. eigenvalues -- 1.88309 1.88309 1.88339 1.88339 1.94705 Alpha virt. eigenvalues -- 1.94939 1.94939 2.01142 2.18262 2.18262 Alpha virt. eigenvalues -- 2.28924 2.28924 2.29465 2.34594 2.38511 Alpha virt. eigenvalues -- 2.38511 2.38859 2.40601 2.40601 2.49020 Alpha virt. eigenvalues -- 2.54059 2.54059 2.54246 2.55876 2.55876 Alpha virt. eigenvalues -- 2.72631 2.77348 2.77348 2.91702 2.93580 Alpha virt. eigenvalues -- 2.93580 3.16913 3.16913 3.17983 3.21042 Alpha virt. eigenvalues -- 3.50235 3.50235 3.61415 3.61415 3.64339 Alpha virt. eigenvalues -- 4.11391 4.19291 4.19291 4.26980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798122 -0.005335 -0.000221 0.000014 -0.000221 -0.005335 2 H -0.005335 0.470680 -0.005335 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005335 0.798122 -0.005335 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005335 0.470680 -0.005335 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005335 0.798122 -0.005335 6 H -0.005335 -0.000093 0.000014 -0.000093 -0.005335 0.470680 7 B 0.004381 0.001015 0.004381 -0.029173 0.380293 -0.029173 8 B 0.380293 -0.029173 0.004381 0.001015 0.004381 -0.029173 9 B 0.004381 -0.029173 0.380293 -0.029173 0.004381 0.001015 10 N -0.045355 0.002079 -0.000056 0.002079 -0.045355 0.342418 11 N -0.000056 0.002079 -0.045355 0.342418 -0.045355 0.002079 12 N -0.045355 0.342418 -0.045355 0.002079 -0.000056 0.002079 7 8 9 10 11 12 1 H 0.004381 0.380293 0.004381 -0.045355 -0.000056 -0.045355 2 H 0.001015 -0.029173 -0.029173 0.002079 0.002079 0.342418 3 H 0.004381 0.004381 0.380293 -0.000056 -0.045355 -0.045355 4 H -0.029173 0.001015 -0.029173 0.002079 0.342418 0.002079 5 H 0.380293 0.004381 0.004381 -0.045355 -0.045355 -0.000056 6 H -0.029173 -0.029173 0.001015 0.342418 0.002079 0.002079 7 B 3.484441 -0.011181 -0.011181 0.479234 0.479234 -0.022872 8 B -0.011181 3.484441 -0.011181 0.479234 -0.022872 0.479234 9 B -0.011181 -0.011181 3.484441 -0.022872 0.479234 0.479234 10 N 0.479234 0.479234 -0.022872 6.286730 -0.020965 -0.020965 11 N 0.479234 -0.022872 0.479234 -0.020965 6.286730 -0.020965 12 N -0.022872 0.479234 0.479234 -0.020965 -0.020965 6.286730 Mulliken charges: 1 1 H -0.085313 2 H 0.250917 3 H -0.085313 4 H 0.250917 5 H -0.085313 6 H 0.250917 7 B 0.270603 8 B 0.270603 9 B 0.270603 10 N -0.436207 11 N -0.436207 12 N -0.436207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185290 8 B 0.185290 9 B 0.185290 10 N -0.185290 11 N -0.185290 12 N -0.185290 Electronic spatial extent (au): = 458.6774 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= -32.3455 YY= -32.3455 ZZ= -36.4061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3536 YY= 1.3536 ZZ= -2.7071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.9118 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.9118 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5793 YYYY= -278.5793 ZZZZ= -35.7191 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8598 XXZZ= -58.7334 YYZZ= -58.7334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015036454218D+02 E-N=-9.674960001910D+02 KE= 2.408031008001D+02 Symmetry A1 KE= 1.514416092533D+02 Symmetry A2 KE= 2.965083456376D+00 Symmetry B1 KE= 8.114721647789D+01 Symmetry B2 KE= 5.249191612557D+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 0.058696974 0.000000000 2 1 0.053840880 -0.031085046 0.000000000 3 1 -0.050833070 -0.029348487 0.000000000 4 1 0.000000000 0.062170093 0.000000000 5 1 0.050833071 -0.029348487 0.000000000 6 1 -0.053840880 -0.031085047 0.000000000 7 5 -0.003905253 0.002254699 0.000000000 8 5 0.000000000 -0.004509398 0.000000000 9 5 0.003905253 0.002254699 0.000000000 10 7 0.061250045 0.035362730 0.000000000 11 7 0.000000000 -0.070725460 0.000000000 12 7 -0.061250045 0.035362730 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070725460 RMS 0.032058385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062170093 RMS 0.023190942 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 0.33724 0.33724 Eigenvalues --- 0.33724 0.33725 0.33725 0.33725 0.42118 Eigenvalues --- 0.42118 0.46460 0.46460 0.46460 0.46460 RFO step: Lambda=-6.91919244D-02 EMin= 2.28729138D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04847008 RMS(Int)= 0.00021411 Iteration 2 RMS(Cart)= 0.00021837 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 0.05870 0.00000 0.10573 0.10573 2.18371 R2 2.07796 -0.06217 0.00000 -0.11199 -0.11199 1.96598 R3 2.07798 0.05870 0.00000 0.10573 0.10573 2.18371 R4 2.07796 -0.06217 0.00000 -0.11199 -0.11199 1.96598 R5 2.07798 0.05870 0.00000 0.10573 0.10573 2.18371 R6 2.07796 -0.06217 0.00000 -0.11199 -0.11199 1.96598 R7 2.63616 0.03137 0.00000 0.04303 0.04303 2.67919 R8 2.63616 0.03137 0.00000 0.04303 0.04303 2.67919 R9 2.63616 0.03137 0.00000 0.04303 0.04303 2.67919 R10 2.63616 0.03137 0.00000 0.04303 0.04303 2.67919 R11 2.63616 0.03137 0.00000 0.04303 0.04303 2.67919 R12 2.63616 0.03137 0.00000 0.04303 0.04303 2.67919 A1 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A2 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A3 2.09441 -0.01158 0.00000 -0.02931 -0.02931 2.06510 A4 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A5 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A6 2.09441 -0.01158 0.00000 -0.02931 -0.02931 2.06510 A7 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A8 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A9 2.09441 -0.01158 0.00000 -0.02931 -0.02931 2.06510 A10 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A11 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A12 2.09438 0.01158 0.00000 0.02931 0.02931 2.12369 A13 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A14 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A15 2.09438 0.01158 0.00000 0.02931 0.02931 2.12369 A16 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A17 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A18 2.09438 0.01158 0.00000 0.02931 0.02931 2.12369 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 0.062170 0.000450 NO RMS Force 0.023191 0.000300 NO Maximum Displacement 0.171138 0.001800 NO RMS Displacement 0.048544 0.001200 NO Predicted change in Energy=-3.522723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.585168 0.000000 2 1 0 -2.118276 1.222987 0.000000 3 1 0 -2.238821 -1.292584 0.000000 4 1 0 0.000000 -2.445975 0.000000 5 1 0 2.238821 -1.292584 0.000000 6 1 0 2.118276 1.222987 0.000000 7 5 0 1.238069 -0.714800 0.000000 8 5 0 0.000000 1.429599 0.000000 9 5 0 -1.238069 -0.714800 0.000000 10 7 0 1.217307 0.702812 0.000000 11 7 0 0.000000 -1.405625 0.000000 12 7 0 -1.217307 0.702812 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518458 0.000000 3 H 4.477643 2.518458 0.000000 4 H 5.031143 4.236553 2.518458 0.000000 5 H 4.477643 5.031143 4.477643 2.518458 0.000000 6 H 2.518458 4.236553 5.031143 4.236553 2.518458 7 B 3.524572 3.875574 3.524572 2.128329 1.155569 8 B 1.155569 2.128329 3.524572 3.875574 3.524572 9 B 3.524572 2.128329 1.155569 2.128329 3.524572 10 N 2.241673 3.375899 3.990793 3.375899 2.241673 11 N 3.990793 3.375899 2.241673 1.040350 2.241673 12 N 2.241673 1.040350 2.241673 3.375899 3.990793 6 7 8 9 10 6 H 0.000000 7 B 2.128329 0.000000 8 B 2.128329 2.476139 0.000000 9 B 3.875574 2.476139 2.476139 0.000000 10 N 1.040350 1.417764 1.417764 2.835224 0.000000 11 N 3.375899 1.417764 2.835224 1.417764 2.434613 12 N 3.375899 2.835224 1.417764 1.417764 2.434613 11 12 11 N 0.000000 12 N 2.434613 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 2.238821 1.292584 0.000000 2 1 0 2.118276 -1.222987 0.000000 3 1 0 0.000000 -2.585168 0.000000 4 1 0 -2.118276 -1.222987 0.000000 5 1 0 -2.238821 1.292584 0.000000 6 1 0 0.000000 2.445975 0.000000 7 5 0 -1.238069 0.714800 0.000000 8 5 0 1.238069 0.714800 0.000000 9 5 0 0.000000 -1.429599 0.000000 10 7 0 0.000000 1.405625 0.000000 11 7 0 -1.217307 -0.702812 0.000000 12 7 0 1.217307 -0.702812 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3536776 5.3536776 2.6768388 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 199.1096891137 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= 5.47D-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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G_SYMM.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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. 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) = -242.678814645 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0089 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 0.021121803 0.000000000 2 1 0.022082981 -0.012749615 0.000000000 3 1 -0.018292018 -0.010560902 0.000000000 4 1 0.000000000 0.025499230 0.000000000 5 1 0.018292018 -0.010560901 0.000000000 6 1 -0.022082981 -0.012749615 0.000000000 7 5 -0.001286061 0.000742508 0.000000000 8 5 0.000000000 -0.001485015 0.000000000 9 5 0.001286061 0.000742508 0.000000000 10 7 0.023333120 0.013471383 0.000000000 11 7 0.000000000 -0.026942766 0.000000000 12 7 -0.023333120 0.013471383 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026942766 RMS 0.012330380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025499230 RMS 0.008768310 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= -3.50D-02 DEPred=-3.52D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-01 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 --- 0.22000 0.22000 0.22174 0.32686 0.33724 Eigenvalues --- 0.33724 0.33725 0.33725 0.34809 0.42232 Eigenvalues --- 0.42232 0.46460 0.46460 0.46460 0.46958 RFO step: Lambda=-1.68944606D-04 EMin= 2.28729138D-02 Quartic linear search produced a step of 0.60321. Iteration 1 RMS(Cart)= 0.02912505 RMS(Int)= 0.00007341 Iteration 2 RMS(Cart)= 0.00007985 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.57D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18371 0.02112 0.06378 -0.00515 0.05863 2.24234 R2 1.96598 -0.02550 -0.06755 -0.00941 -0.07696 1.88902 R3 2.18371 0.02112 0.06378 -0.00515 0.05863 2.24234 R4 1.96598 -0.02550 -0.06755 -0.00941 -0.07696 1.88902 R5 2.18371 0.02112 0.06378 -0.00515 0.05863 2.24234 R6 1.96598 -0.02550 -0.06755 -0.00941 -0.07696 1.88902 R7 2.67919 0.01062 0.02595 -0.00424 0.02172 2.70090 R8 2.67919 0.01062 0.02595 -0.00424 0.02172 2.70090 R9 2.67919 0.01062 0.02595 -0.00424 0.02172 2.70090 R10 2.67919 0.01062 0.02595 -0.00424 0.02172 2.70090 R11 2.67919 0.01062 0.02595 -0.00424 0.02172 2.70090 R12 2.67919 0.01062 0.02595 -0.00424 0.02172 2.70090 A1 2.10904 0.00228 0.00884 0.00058 0.00941 2.11845 A2 2.10904 0.00228 0.00884 0.00058 0.00941 2.11845 A3 2.06510 -0.00455 -0.01768 -0.00115 -0.01883 2.04628 A4 2.10904 0.00228 0.00884 0.00058 0.00941 2.11845 A5 2.10904 0.00228 0.00884 0.00058 0.00941 2.11845 A6 2.06510 -0.00455 -0.01768 -0.00115 -0.01883 2.04628 A7 2.10904 0.00228 0.00884 0.00058 0.00941 2.11845 A8 2.10904 0.00228 0.00884 0.00058 0.00941 2.11845 A9 2.06510 -0.00455 -0.01768 -0.00115 -0.01883 2.04628 A10 2.07975 -0.00228 -0.00884 -0.00058 -0.00941 2.07034 A11 2.07975 -0.00228 -0.00884 -0.00058 -0.00941 2.07034 A12 2.12369 0.00455 0.01768 0.00115 0.01883 2.14251 A13 2.07975 -0.00228 -0.00884 -0.00058 -0.00941 2.07034 A14 2.07975 -0.00228 -0.00884 -0.00058 -0.00941 2.07034 A15 2.12369 0.00455 0.01768 0.00115 0.01883 2.14251 A16 2.07975 -0.00228 -0.00884 -0.00058 -0.00941 2.07034 A17 2.07975 -0.00228 -0.00884 -0.00058 -0.00941 2.07034 A18 2.12369 0.00455 0.01768 0.00115 0.01883 2.14251 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 0.025499 0.000450 NO RMS Force 0.008768 0.000300 NO Maximum Displacement 0.094716 0.001800 NO RMS Displacement 0.029153 0.001200 NO Predicted change in Energy=-5.951171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.635290 0.000000 2 1 0 -2.085922 1.204308 0.000000 3 1 0 -2.282228 -1.317645 0.000000 4 1 0 0.000000 -2.408616 0.000000 5 1 0 2.282228 -1.317645 0.000000 6 1 0 2.085922 1.204308 0.000000 7 5 0 1.254606 -0.724347 0.000000 8 5 0 0.000000 1.448695 0.000000 9 5 0 -1.254606 -0.724347 0.000000 10 7 0 1.220222 0.704496 0.000000 11 7 0 0.000000 -1.408991 0.000000 12 7 0 -1.220222 0.704496 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529581 0.000000 3 H 4.564456 2.529581 0.000000 4 H 5.043906 4.171845 2.529581 0.000000 5 H 4.564456 5.043906 4.564456 2.529581 0.000000 6 H 2.529581 4.171845 5.043906 4.171845 2.529581 7 B 3.586252 3.857310 3.586252 2.100190 1.186596 8 B 1.186596 2.100190 3.586252 3.857310 3.586252 9 B 3.586252 2.100190 1.186596 2.100190 3.586252 10 N 2.284055 3.343711 4.044281 3.343711 2.284055 11 N 4.044281 3.343711 2.284055 0.999624 2.284055 12 N 2.284055 0.999624 2.284055 3.343711 4.044281 6 7 8 9 10 6 H 0.000000 7 B 2.100190 0.000000 8 B 2.100190 2.509212 0.000000 9 B 3.857310 2.509212 2.509212 0.000000 10 N 0.999624 1.429257 1.429257 2.857686 0.000000 11 N 3.343711 1.429257 2.857686 1.429257 2.440444 12 N 3.343711 2.857686 1.429257 1.429257 2.440444 11 12 11 N 0.000000 12 N 2.440444 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 2.282228 1.317645 0.000000 2 1 0 2.085922 -1.204308 0.000000 3 1 0 0.000000 -2.635290 0.000000 4 1 0 -2.085922 -1.204308 0.000000 5 1 0 -2.282228 1.317645 0.000000 6 1 0 0.000000 2.408616 0.000000 7 5 0 -1.254606 0.724347 0.000000 8 5 0 1.254606 0.724347 0.000000 9 5 0 0.000000 -1.448695 0.000000 10 7 0 0.000000 1.408991 0.000000 11 7 0 -1.220222 -0.704496 0.000000 12 7 0 1.220222 -0.704496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2849250 5.2849250 2.6424625 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 198.1608271836 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= 5.82D-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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G_SYMM.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -242.684211102 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 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 0.004137458 0.000000000 2 1 -0.008001986 0.004619949 0.000000000 3 1 -0.003583144 -0.002068729 0.000000000 4 1 0.000000000 -0.009239898 0.000000000 5 1 0.003583144 -0.002068729 0.000000000 6 1 0.008001986 0.004619949 0.000000000 7 5 -0.002221999 0.001282872 0.000000000 8 5 0.000000000 -0.002565744 0.000000000 9 5 0.002221999 0.001282872 0.000000000 10 7 -0.007412070 -0.004279360 0.000000000 11 7 0.000000000 0.008558721 0.000000000 12 7 0.007412070 -0.004279360 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239898 RMS 0.003897959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009239898 RMS 0.002417379 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-03 DEPred=-5.95D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5401D-01 Trust test= 9.07D-01 RLast= 1.85D-01 DXMaxT set to 5.54D-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 --- 0.21818 0.22000 0.22000 0.29878 0.33724 Eigenvalues --- 0.33724 0.33725 0.33725 0.42287 0.42287 Eigenvalues --- 0.43462 0.46124 0.46460 0.46460 0.46460 RFO step: Lambda=-6.85643307D-04 EMin= 2.28729138D-02 Quartic linear search produced a step of -0.08931. Iteration 1 RMS(Cart)= 0.00721664 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.77D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24234 0.00414 -0.00524 0.01994 0.01471 2.25705 R2 1.88902 0.00924 0.00687 0.01412 0.02100 1.91001 R3 2.24234 0.00414 -0.00524 0.01994 0.01471 2.25705 R4 1.88902 0.00924 0.00687 0.01412 0.02100 1.91001 R5 2.24234 0.00414 -0.00524 0.01994 0.01471 2.25705 R6 1.88902 0.00924 0.00687 0.01412 0.02100 1.91001 R7 2.70090 0.00113 -0.00194 0.00542 0.00348 2.70438 R8 2.70090 0.00113 -0.00194 0.00542 0.00348 2.70438 R9 2.70090 0.00113 -0.00194 0.00542 0.00348 2.70438 R10 2.70090 0.00113 -0.00194 0.00542 0.00348 2.70438 R11 2.70090 0.00113 -0.00194 0.00542 0.00348 2.70438 R12 2.70090 0.00113 -0.00194 0.00542 0.00348 2.70438 A1 2.11845 0.00010 -0.00084 0.00187 0.00103 2.11948 A2 2.11845 0.00010 -0.00084 0.00187 0.00103 2.11948 A3 2.04628 -0.00021 0.00168 -0.00374 -0.00205 2.04422 A4 2.11845 0.00010 -0.00084 0.00187 0.00103 2.11948 A5 2.11845 0.00010 -0.00084 0.00187 0.00103 2.11948 A6 2.04628 -0.00021 0.00168 -0.00374 -0.00205 2.04422 A7 2.11845 0.00010 -0.00084 0.00187 0.00103 2.11948 A8 2.11845 0.00010 -0.00084 0.00187 0.00103 2.11948 A9 2.04628 -0.00021 0.00168 -0.00374 -0.00205 2.04422 A10 2.07034 -0.00010 0.00084 -0.00187 -0.00103 2.06931 A11 2.07034 -0.00010 0.00084 -0.00187 -0.00103 2.06931 A12 2.14251 0.00021 -0.00168 0.00374 0.00205 2.14457 A13 2.07034 -0.00010 0.00084 -0.00187 -0.00103 2.06931 A14 2.07034 -0.00010 0.00084 -0.00187 -0.00103 2.06931 A15 2.14251 0.00021 -0.00168 0.00374 0.00205 2.14457 A16 2.07034 -0.00010 0.00084 -0.00187 -0.00103 2.06931 A17 2.07034 -0.00010 0.00084 -0.00187 -0.00103 2.06931 A18 2.14251 0.00021 -0.00168 0.00374 0.00205 2.14457 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 0.009240 0.000450 NO RMS Force 0.002417 0.000300 NO Maximum Displacement 0.022754 0.001800 NO RMS Displacement 0.007216 0.001200 NO Predicted change in Energy=-3.980353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645751 0.000000 2 1 0 -2.096350 1.210328 0.000000 3 1 0 -2.291288 -1.322876 0.000000 4 1 0 0.000000 -2.420657 0.000000 5 1 0 2.291288 -1.322876 0.000000 6 1 0 2.096350 1.210328 0.000000 7 5 0 1.256926 -0.725687 0.000000 8 5 0 0.000000 1.451373 0.000000 9 5 0 -1.256926 -0.725687 0.000000 10 7 0 1.221028 0.704961 0.000000 11 7 0 0.000000 -1.409922 0.000000 12 7 0 -1.221028 0.704961 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540693 0.000000 3 H 4.582576 2.540693 0.000000 4 H 5.066408 4.192700 2.540693 0.000000 5 H 4.582576 5.066408 4.582576 2.540693 0.000000 6 H 2.540693 4.192700 5.066408 4.192700 2.540693 7 B 3.598119 3.872030 3.598119 2.110163 1.194378 8 B 1.194378 2.110163 3.598119 3.872030 3.598119 9 B 3.598119 2.110163 1.194378 2.110163 3.598119 10 N 2.292941 3.355651 4.055673 3.355651 2.292941 11 N 4.055673 3.355651 2.292941 1.010735 2.292941 12 N 2.292941 1.010735 2.292941 3.355651 4.055673 6 7 8 9 10 6 H 0.000000 7 B 2.110163 0.000000 8 B 2.110163 2.513852 0.000000 9 B 3.872030 2.513852 2.513852 0.000000 10 N 1.010735 1.431098 1.431098 2.861295 0.000000 11 N 3.355651 1.431098 2.861295 1.431098 2.442056 12 N 3.355651 2.861295 1.431098 1.431098 2.442056 11 12 11 N 0.000000 12 N 2.442056 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 2.291288 1.322876 0.000000 2 1 0 2.096350 -1.210328 0.000000 3 1 0 0.000000 -2.645751 0.000000 4 1 0 -2.096350 -1.210328 0.000000 5 1 0 -2.291288 1.322876 0.000000 6 1 0 0.000000 2.420657 0.000000 7 5 0 -1.256926 0.725687 0.000000 8 5 0 1.256926 0.725687 0.000000 9 5 0 0.000000 -1.451373 0.000000 10 7 0 0.000000 1.409922 0.000000 11 7 0 -1.221028 -0.704961 0.000000 12 7 0 1.221028 -0.704961 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2653883 5.2653883 2.6326941 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 197.6828607393 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= 5.88D-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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G_SYMM.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -242.684577323 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -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 0.000341089 0.000000000 2 1 0.000795868 -0.000459494 0.000000000 3 1 -0.000295392 -0.000170544 0.000000000 4 1 0.000000000 0.000918989 0.000000000 5 1 0.000295392 -0.000170544 0.000000000 6 1 -0.000795868 -0.000459494 0.000000000 7 5 -0.000620269 0.000358113 0.000000000 8 5 0.000000000 -0.000716225 0.000000000 9 5 0.000620269 0.000358113 0.000000000 10 7 0.000426846 0.000246439 0.000000000 11 7 0.000000000 -0.000492879 0.000000000 12 7 -0.000426846 0.000246439 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918989 RMS 0.000378240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918989 RMS 0.000266935 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.66D-04 DEPred=-3.98D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 9.3172D-01 1.3689D-01 Trust test= 9.20D-01 RLast= 4.56D-02 DXMaxT set to 5.54D-01 ITU= 1 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 --- 0.21618 0.22000 0.22000 0.27843 0.33724 Eigenvalues --- 0.33724 0.33725 0.33725 0.42296 0.42296 Eigenvalues --- 0.46316 0.46460 0.46460 0.46460 0.49326 RFO step: Lambda=-5.03579770D-06 EMin= 2.28729138D-02 Quartic linear search produced a step of -0.06206. Iteration 1 RMS(Cart)= 0.00069946 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25705 0.00034 -0.00091 0.00198 0.00106 2.25811 R2 1.91001 -0.00092 -0.00130 -0.00057 -0.00187 1.90814 R3 2.25705 0.00034 -0.00091 0.00198 0.00106 2.25811 R4 1.91001 -0.00092 -0.00130 -0.00057 -0.00187 1.90814 R5 2.25705 0.00034 -0.00091 0.00198 0.00106 2.25811 R6 1.91001 -0.00092 -0.00130 -0.00057 -0.00187 1.90814 R7 2.70438 -0.00040 -0.00022 -0.00060 -0.00082 2.70357 R8 2.70438 -0.00040 -0.00022 -0.00060 -0.00082 2.70357 R9 2.70438 -0.00040 -0.00022 -0.00060 -0.00082 2.70357 R10 2.70438 -0.00040 -0.00022 -0.00060 -0.00082 2.70357 R11 2.70438 -0.00040 -0.00022 -0.00060 -0.00082 2.70357 R12 2.70438 -0.00040 -0.00022 -0.00060 -0.00082 2.70357 A1 2.11948 0.00001 -0.00006 0.00009 0.00003 2.11951 A2 2.11948 0.00001 -0.00006 0.00009 0.00003 2.11951 A3 2.04422 -0.00002 0.00013 -0.00018 -0.00005 2.04417 A4 2.11948 0.00001 -0.00006 0.00009 0.00003 2.11951 A5 2.11948 0.00001 -0.00006 0.00009 0.00003 2.11951 A6 2.04422 -0.00002 0.00013 -0.00018 -0.00005 2.04417 A7 2.11948 0.00001 -0.00006 0.00009 0.00003 2.11951 A8 2.11948 0.00001 -0.00006 0.00009 0.00003 2.11951 A9 2.04422 -0.00002 0.00013 -0.00018 -0.00005 2.04417 A10 2.06931 -0.00001 0.00006 -0.00009 -0.00003 2.06928 A11 2.06931 -0.00001 0.00006 -0.00009 -0.00003 2.06928 A12 2.14457 0.00002 -0.00013 0.00018 0.00005 2.14462 A13 2.06931 -0.00001 0.00006 -0.00009 -0.00003 2.06928 A14 2.06931 -0.00001 0.00006 -0.00009 -0.00003 2.06928 A15 2.14457 0.00002 -0.00013 0.00018 0.00005 2.14462 A16 2.06931 -0.00001 0.00006 -0.00009 -0.00003 2.06928 A17 2.06931 -0.00001 0.00006 -0.00009 -0.00003 2.06928 A18 2.14457 0.00002 -0.00013 0.00018 0.00005 2.14462 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 0.000919 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.002718 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-4.077104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645896 0.000000 2 1 0 -2.095105 1.209609 0.000000 3 1 0 -2.291413 -1.322948 0.000000 4 1 0 0.000000 -2.419218 0.000000 5 1 0 2.291413 -1.322948 0.000000 6 1 0 2.095105 1.209609 0.000000 7 5 0 1.256564 -0.725477 0.000000 8 5 0 0.000000 1.450955 0.000000 9 5 0 -1.256564 -0.725477 0.000000 10 7 0 1.220639 0.704737 0.000000 11 7 0 0.000000 -1.409473 0.000000 12 7 0 -1.220639 0.704737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540154 0.000000 3 H 4.582826 2.540154 0.000000 4 H 5.065114 4.190209 2.540154 0.000000 5 H 4.582826 5.065114 4.582826 2.540154 0.000000 6 H 2.540154 4.190209 5.065114 4.190209 2.540154 7 B 3.597931 3.870173 3.597931 2.108960 1.194941 8 B 1.194941 2.108960 3.597931 3.870173 3.597931 9 B 3.597931 2.108960 1.194941 2.108960 3.597931 10 N 2.293046 3.353961 4.055369 3.353961 2.293046 11 N 4.055369 3.353961 2.293046 1.009745 2.293046 12 N 2.293046 1.009745 2.293046 3.353961 4.055369 6 7 8 9 10 6 H 0.000000 7 B 2.108960 0.000000 8 B 2.108960 2.513127 0.000000 9 B 3.870173 2.513127 2.513127 0.000000 10 N 1.009745 1.430665 1.430665 2.860428 0.000000 11 N 3.353961 1.430665 2.860428 1.430665 2.441279 12 N 3.353961 2.860428 1.430665 1.430665 2.441279 11 12 11 N 0.000000 12 N 2.441279 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 2.291413 1.322948 0.000000 2 1 0 2.095105 -1.209609 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095105 -1.209609 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419218 0.000000 7 5 0 -1.256564 0.725477 0.000000 8 5 0 1.256564 0.725477 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409473 0.000000 11 7 0 -1.220639 -0.704737 0.000000 12 7 0 1.220639 -0.704737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684621 5.2684621 2.6342311 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 197.7437325660 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_OPT_631G_SYMM.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684581833 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -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 0.000089214 0.000000000 2 1 0.000030344 -0.000017519 0.000000000 3 1 -0.000077262 -0.000044607 0.000000000 4 1 0.000000000 0.000035038 0.000000000 5 1 0.000077262 -0.000044607 0.000000000 6 1 -0.000030344 -0.000017519 0.000000000 7 5 -0.000177141 0.000102273 0.000000000 8 5 0.000000000 -0.000204545 0.000000000 9 5 0.000177141 0.000102273 0.000000000 10 7 0.000016163 0.000009332 0.000000000 11 7 0.000000000 -0.000018663 0.000000000 12 7 -0.000016163 0.000009332 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204545 RMS 0.000065431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089214 RMS 0.000033173 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= -4.51D-06 DEPred=-4.08D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-03 DXNew= 9.3172D-01 1.2701D-02 Trust test= 1.11D+00 RLast= 4.23D-03 DXMaxT set to 5.54D-01 ITU= 1 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 --- 0.21722 0.22000 0.22000 0.26014 0.33724 Eigenvalues --- 0.33724 0.33725 0.33725 0.42294 0.42294 Eigenvalues --- 0.43546 0.46460 0.46460 0.46460 0.49775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.05887513D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10733 -0.10733 Iteration 1 RMS(Cart)= 0.00007498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25811 0.00009 0.00011 0.00023 0.00035 2.25846 R2 1.90814 -0.00004 -0.00020 0.00010 -0.00010 1.90804 R3 2.25811 0.00009 0.00011 0.00023 0.00035 2.25846 R4 1.90814 -0.00004 -0.00020 0.00010 -0.00010 1.90804 R5 2.25811 0.00009 0.00011 0.00023 0.00035 2.25846 R6 1.90814 -0.00004 -0.00020 0.00010 -0.00010 1.90804 R7 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R8 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R9 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R10 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R11 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R12 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 A1 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A2 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A3 2.04417 0.00002 -0.00001 0.00012 0.00012 2.04429 A4 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A5 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A6 2.04417 0.00002 -0.00001 0.00012 0.00012 2.04429 A7 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A8 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A9 2.04417 0.00002 -0.00001 0.00012 0.00012 2.04429 A10 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A11 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A12 2.14462 -0.00002 0.00001 -0.00012 -0.00012 2.14450 A13 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A14 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A15 2.14462 -0.00002 0.00001 -0.00012 -0.00012 2.14450 A16 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A17 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A18 2.14462 -0.00002 0.00001 -0.00012 -0.00012 2.14450 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 0.000089 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.603471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 121.4389 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4389 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1223 -DE/DX = 0.0 ! ! A4 A(1,8,10) 121.4389 -DE/DX = 0.0 ! ! A5 A(1,8,12) 121.4389 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1223 -DE/DX = 0.0 ! ! A7 A(3,9,11) 121.4389 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4389 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1223 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5611 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5611 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8777 -DE/DX = 0.0 ! ! A13 A(4,11,7) 118.5611 -DE/DX = 0.0 ! ! A14 A(4,11,9) 118.5611 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8777 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5611 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5611 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8777 -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 0.000000 2.645896 0.000000 2 1 0 -2.095105 1.209609 0.000000 3 1 0 -2.291413 -1.322948 0.000000 4 1 0 0.000000 -2.419218 0.000000 5 1 0 2.291413 -1.322948 0.000000 6 1 0 2.095105 1.209609 0.000000 7 5 0 1.256564 -0.725477 0.000000 8 5 0 0.000000 1.450955 0.000000 9 5 0 -1.256564 -0.725477 0.000000 10 7 0 1.220639 0.704737 0.000000 11 7 0 0.000000 -1.409473 0.000000 12 7 0 -1.220639 0.704737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540154 0.000000 3 H 4.582826 2.540154 0.000000 4 H 5.065114 4.190209 2.540154 0.000000 5 H 4.582826 5.065114 4.582826 2.540154 0.000000 6 H 2.540154 4.190209 5.065114 4.190209 2.540154 7 B 3.597931 3.870173 3.597931 2.108960 1.194941 8 B 1.194941 2.108960 3.597931 3.870173 3.597931 9 B 3.597931 2.108960 1.194941 2.108960 3.597931 10 N 2.293046 3.353961 4.055369 3.353961 2.293046 11 N 4.055369 3.353961 2.293046 1.009745 2.293046 12 N 2.293046 1.009745 2.293046 3.353961 4.055369 6 7 8 9 10 6 H 0.000000 7 B 2.108960 0.000000 8 B 2.108960 2.513127 0.000000 9 B 3.870173 2.513127 2.513127 0.000000 10 N 1.009745 1.430665 1.430665 2.860428 0.000000 11 N 3.353961 1.430665 2.860428 1.430665 2.441279 12 N 3.353961 2.860428 1.430665 1.430665 2.441279 11 12 11 N 0.000000 12 N 2.441279 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 2.291413 1.322948 0.000000 2 1 0 2.095105 -1.209609 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095105 -1.209609 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419218 0.000000 7 5 0 -1.256564 0.725477 0.000000 8 5 0 1.256564 0.725477 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409473 0.000000 11 7 0 -1.220639 -0.704737 0.000000 12 7 0 1.220639 -0.704737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684621 5.2684621 2.6342311 ********************************************************************** 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 -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49853 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84796 1.84796 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90131 3.11327 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779578 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455293 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779578 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455293 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779578 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455293 7 B 0.002907 0.000832 0.002907 -0.030040 0.383119 -0.030040 8 B 0.383119 -0.030040 0.002907 0.000832 0.002907 -0.030040 9 B 0.002907 -0.030040 0.383119 -0.030040 0.002907 0.000832 10 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356182 11 N -0.000062 0.002242 -0.037326 0.356182 -0.037326 0.002242 12 N -0.037326 0.356182 -0.037326 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383119 0.002907 -0.037326 -0.000062 -0.037326 2 H 0.000832 -0.030040 -0.030040 0.002242 0.002242 0.356182 3 H 0.002907 0.002907 0.383119 -0.000062 -0.037326 -0.037326 4 H -0.030040 0.000832 -0.030040 0.002242 0.356182 0.002242 5 H 0.383119 0.002907 0.002907 -0.037326 -0.037326 -0.000062 6 H -0.030040 -0.030040 0.000832 0.356182 0.002242 0.002242 7 B 3.477655 -0.009039 -0.009039 0.460182 0.460182 -0.017042 8 B -0.009039 3.477655 -0.009039 0.460182 -0.017042 0.460182 9 B -0.009039 -0.009039 3.477655 -0.017042 0.460182 0.460182 10 N 0.460182 0.460182 -0.017042 6.335077 -0.026637 -0.026637 11 N 0.460182 -0.017042 0.460182 -0.026637 6.335077 -0.026637 12 N -0.017042 0.460182 0.460182 -0.026637 -0.026637 6.335077 Mulliken charges: 1 1 H -0.086720 2 H 0.250384 3 H -0.086720 4 H 0.250384 5 H -0.086720 6 H 0.250384 7 B 0.307414 8 B 0.307414 9 B 0.307414 10 N -0.471078 11 N -0.471078 12 N -0.471078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220694 8 B 0.220694 9 B 0.220694 10 N -0.220694 11 N -0.220694 12 N -0.220694 Electronic spatial extent (au): = 476.2597 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= -33.2435 YY= -33.2435 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3917 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3917 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8710 YYYY= -303.8710 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7551 YYZZ= -61.7551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977437325660D+02 E-N=-9.594899005072D+02 KE= 2.403797028037D+02 Symmetry A1 KE= 1.512549953517D+02 Symmetry A2 KE= 2.950889507540D+00 Symmetry B1 KE= 8.093664497420D+01 Symmetry B2 KE= 5.237172970269D+00 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|AG3611|13 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Requ ired||0,1|H,-0.0000000065,2.6458959995,0.|H,-2.0951045257,1.209609155, 0.|H,-2.291413148,-1.3229480054,0.|H,0.000000006,-2.4192183204,0.|H,2. 2914131546,-1.3229479941,0.|H,2.0951045198,1.2096091654,0.|B,1.2565636 457,-0.725477355,0.|B,-0.0000000036,1.4509547161,0.|B,-1.2565636421,-0 .7254773611,0.|N,1.2206394861,0.7047365399,0.|N,0.0000000035,-1.409473 0737,0.|N,-1.2206394895,0.7047365339,0.||Version=EM64W-G09RevD.01|Stat e=1-A1'|HF=-242.6845818|RMSD=7.760e-009|RMSF=6.543e-005|Dipole=0.,0.,0 .|Quadrupole=0.886673,0.886673,-1.773346,0.,0.,0.|PG=D03H [3C2(H1B1.N1 H1)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:51:14 2013.