Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1712. 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 11-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BOR AZINE_OPT_631GDP.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; --------------------- optimisation borazine --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.48269 0. H 2.15007 1.24134 0. H 2.15007 -1.24134 0. H 0. -2.48269 0. H -2.15007 -1.24134 0. H -2.15007 1.24134 0. B -1.20926 0.69817 0. B 1.20926 0.69817 0. B 0. -1.39634 0. N 0. 1.39634 0. N -1.20927 -0.69817 0. N 1.20927 -0.69817 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0863 estimate D2E/DX2 ! ! R2 R(2,8) 1.0863 estimate D2E/DX2 ! ! R3 R(3,12) 1.0863 estimate D2E/DX2 ! ! R4 R(4,9) 1.0863 estimate D2E/DX2 ! ! R5 R(5,11) 1.0863 estimate D2E/DX2 ! ! R6 R(6,7) 1.0863 estimate D2E/DX2 ! ! R7 R(7,10) 1.3963 estimate D2E/DX2 ! ! R8 R(7,11) 1.3963 estimate D2E/DX2 ! ! R9 R(8,10) 1.3963 estimate D2E/DX2 ! ! R10 R(8,12) 1.3963 estimate D2E/DX2 ! ! R11 R(9,11) 1.3963 estimate D2E/DX2 ! ! R12 R(9,12) 1.3963 estimate D2E/DX2 ! ! A1 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A2 A(6,7,11) 120.0 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0 estimate D2E/DX2 ! ! A4 A(2,8,10) 120.0 estimate D2E/DX2 ! ! A5 A(2,8,12) 120.0 estimate D2E/DX2 ! ! A6 A(10,8,12) 120.0 estimate D2E/DX2 ! ! A7 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A8 A(4,9,12) 120.0 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(1,10,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,10,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(5,11,7) 120.0 estimate D2E/DX2 ! ! A14 A(5,11,9) 120.0 estimate D2E/DX2 ! ! A15 A(7,11,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,12,8) 120.0 estimate D2E/DX2 ! ! A17 A(3,12,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0 estimate D2E/DX2 ! ! D1 D(6,7,10,1) 0.0 estimate D2E/DX2 ! ! D2 D(6,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,1) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(6,7,11,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,7,11,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,5) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0 estimate D2E/DX2 ! ! D9 D(2,8,10,1) 0.0 estimate D2E/DX2 ! ! D10 D(2,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,10,1) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,8,12,3) 0.0 estimate D2E/DX2 ! ! D14 D(2,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,12,3) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,9,11,5) 0.0 estimate D2E/DX2 ! ! D18 D(4,9,11,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,5) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0 estimate D2E/DX2 ! ! D21 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(4,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,3) 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 2.482688 0.000000 2 1 0 2.150070 1.241344 0.000000 3 1 0 2.150071 -1.241344 0.000000 4 1 0 0.000000 -2.482687 0.000000 5 1 0 -2.150071 -1.241344 0.000000 6 1 0 -2.150070 1.241344 0.000000 7 5 0 -1.209265 0.698169 0.000000 8 5 0 1.209265 0.698169 0.000000 9 5 0 0.000000 -1.396339 0.000000 10 7 0 0.000000 1.396339 0.000000 11 7 0 -1.209265 -0.698169 0.000000 12 7 0 1.209265 -0.698169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.482688 0.000000 3 H 4.300142 2.482688 0.000000 4 H 4.965375 4.300140 2.482688 0.000000 5 H 4.300142 4.965375 4.300142 2.482688 0.000000 6 H 2.482688 4.300140 4.965375 4.300140 2.482688 7 B 2.155650 3.402965 3.879027 3.402965 2.155650 8 B 2.155650 1.086349 2.155650 3.402965 3.879027 9 B 3.879027 3.402965 2.155650 1.086349 2.155650 10 N 1.086349 2.155650 3.402966 3.879026 3.402966 11 N 3.402966 3.879026 3.402966 2.155650 1.086349 12 N 3.402966 2.155650 1.086349 2.155650 3.402966 6 7 8 9 10 6 H 0.000000 7 B 1.086349 0.000000 8 B 3.402965 2.418530 0.000000 9 B 3.402965 2.418530 2.418530 0.000000 10 N 2.155650 1.396339 1.396339 2.792678 0.000000 11 N 2.155650 1.396339 2.792678 1.396339 2.418530 12 N 3.879026 2.792678 1.396339 1.396339 2.418530 11 12 11 N 0.000000 12 N 2.418530 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 -2.150071 1.241344 0.000000 2 1 0 -2.150070 -1.241344 0.000000 3 1 0 0.000000 -2.482688 0.000000 4 1 0 2.150070 -1.241344 0.000000 5 1 0 2.150071 1.241344 0.000000 6 1 0 0.000000 2.482687 0.000000 7 5 0 0.000000 1.396339 0.000000 8 5 0 -1.209265 -0.698169 0.000000 9 5 0 1.209265 -0.698169 0.000000 10 7 0 -1.209265 0.698169 0.000000 11 7 0 1.209265 0.698169 0.000000 12 7 0 0.000000 -1.396339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5059261 5.5059261 2.7529630 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 201.7101649656 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= 4.77D-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') (E') (E') (A1') (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') (A2') (A1') (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) = -242.643925734 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0073 ********************************************************************** 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") (A2') (E') (E') (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 -- -14.31368 -14.31368 -14.31367 -6.72103 -6.72102 Alpha occ. eigenvalues -- -6.72102 -0.89002 -0.82827 -0.82827 -0.54185 Alpha occ. eigenvalues -- -0.52523 -0.52523 -0.43537 -0.43334 -0.43334 Alpha occ. eigenvalues -- -0.39261 -0.36707 -0.31571 -0.31571 -0.27647 Alpha occ. eigenvalues -- -0.27647 Alpha virt. eigenvalues -- 0.03658 0.03658 0.06132 0.10173 0.10173 Alpha virt. eigenvalues -- 0.13912 0.19095 0.22168 0.22168 0.25138 Alpha virt. eigenvalues -- 0.30029 0.30029 0.31592 0.36696 0.36696 Alpha virt. eigenvalues -- 0.41966 0.41966 0.43021 0.47351 0.48337 Alpha virt. eigenvalues -- 0.48337 0.58170 0.58170 0.68478 0.71549 Alpha virt. eigenvalues -- 0.78570 0.78570 0.79220 0.79220 0.81312 Alpha virt. eigenvalues -- 0.81312 0.83443 0.89536 0.93111 0.93416 Alpha virt. eigenvalues -- 0.93416 1.02376 1.09531 1.09531 1.10465 Alpha virt. eigenvalues -- 1.10607 1.22836 1.23287 1.23287 1.28872 Alpha virt. eigenvalues -- 1.28872 1.30424 1.31364 1.31364 1.45805 Alpha virt. eigenvalues -- 1.45805 1.52234 1.69824 1.78383 1.78383 Alpha virt. eigenvalues -- 1.88216 1.88216 1.88588 1.88588 1.94516 Alpha virt. eigenvalues -- 1.96590 1.96590 2.02730 2.18177 2.18177 Alpha virt. eigenvalues -- 2.29824 2.30145 2.30145 2.35705 2.39716 Alpha virt. eigenvalues -- 2.39716 2.40159 2.41026 2.41026 2.49772 Alpha virt. eigenvalues -- 2.54011 2.54011 2.54038 2.57345 2.57345 Alpha virt. eigenvalues -- 2.74298 2.78485 2.78485 2.92711 2.95095 Alpha virt. eigenvalues -- 2.95095 3.18764 3.18764 3.20103 3.23052 Alpha virt. eigenvalues -- 3.53046 3.53046 3.61317 3.61317 3.65343 Alpha virt. eigenvalues -- 4.12342 4.19654 4.19654 4.27983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468792 -0.005338 -0.000095 0.000015 -0.000095 -0.005338 2 H -0.005338 0.797643 -0.005338 -0.000236 0.000015 -0.000236 3 H -0.000095 -0.005338 0.468792 -0.005338 -0.000095 0.000015 4 H 0.000015 -0.000236 -0.005338 0.797643 -0.005338 -0.000236 5 H -0.000095 0.000015 -0.000095 -0.005338 0.468792 -0.005338 6 H -0.005338 -0.000236 0.000015 -0.000236 -0.005338 0.797643 7 B -0.029338 0.004469 0.001063 0.004469 -0.029338 0.379476 8 B -0.029338 0.379476 -0.029338 0.004469 0.001063 0.004469 9 B 0.001063 0.004469 -0.029338 0.379476 -0.029338 0.004469 10 N 0.345039 -0.045959 0.002093 -0.000062 0.002093 -0.045959 11 N 0.002093 -0.000062 0.002093 -0.045959 0.345039 -0.045959 12 N 0.002093 -0.045959 0.345039 -0.045959 0.002093 -0.000062 7 8 9 10 11 12 1 H -0.029338 -0.029338 0.001063 0.345039 0.002093 0.002093 2 H 0.004469 0.379476 0.004469 -0.045959 -0.000062 -0.045959 3 H 0.001063 -0.029338 -0.029338 0.002093 0.002093 0.345039 4 H 0.004469 0.004469 0.379476 -0.000062 -0.045959 -0.045959 5 H -0.029338 0.001063 -0.029338 0.002093 0.345039 0.002093 6 H 0.379476 0.004469 0.004469 -0.045959 -0.045959 -0.000062 7 B 3.484329 -0.011227 -0.011227 0.480064 0.480064 -0.022905 8 B -0.011227 3.484329 -0.011227 0.480064 -0.022905 0.480064 9 B -0.011227 -0.011227 3.484329 -0.022905 0.480064 0.480064 10 N 0.480064 0.480064 -0.022905 6.285084 -0.020972 -0.020972 11 N 0.480064 -0.022905 0.480064 -0.020972 6.285084 -0.020972 12 N -0.022905 0.480064 0.480064 -0.020972 -0.020972 6.285084 Mulliken charges: 1 1 H 0.250449 2 H -0.082943 3 H 0.250449 4 H -0.082943 5 H 0.250449 6 H -0.082943 7 B 0.270101 8 B 0.270101 9 B 0.270101 10 N -0.437606 11 N -0.437606 12 N -0.437606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.187158 8 B 0.187158 9 B 0.187158 10 N -0.187158 11 N -0.187158 12 N -0.187158 Electronic spatial extent (au): = 457.7371 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= -32.2796 YY= -32.2796 ZZ= -36.3348 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3517 YY= 1.3517 ZZ= -2.7034 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.5325 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.5325 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.3117 YYYY= -277.3117 ZZZZ= -35.6215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.4372 XXZZ= -58.3726 YYZZ= -58.3726 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.017101649656D+02 E-N=-9.679793612833D+02 KE= 2.408879671754D+02 Symmetry A1 KE= 1.515047399882D+02 Symmetry A2 KE= 2.962876870870D+00 Symmetry B1 KE= 8.117451261196D+01 Symmetry B2 KE= 5.245837704361D+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 -0.055369893 0.000000000 2 1 0.059586260 0.034402143 0.000000000 3 1 -0.047951734 0.027684946 0.000000000 4 1 0.000000000 -0.068804287 0.000000000 5 1 0.047951734 0.027684946 0.000000000 6 1 -0.059586260 0.034402143 0.000000000 7 5 0.013755691 -0.007941852 0.000000000 8 5 -0.013755691 -0.007941852 0.000000000 9 5 0.000000000 0.015883703 0.000000000 10 7 0.000000000 0.063053805 0.000000000 11 7 -0.054606197 -0.031526902 0.000000000 12 7 0.054606197 -0.031526902 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068804287 RMS 0.031659555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068804287 RMS 0.023608016 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 --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35238 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35238 0.41938 Eigenvalues --- 0.41938 0.46233 0.46233 0.46233 0.46233 RFO step: Lambda=-6.98653701D-02 EMin= 2.26951130D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04979407 RMS(Int)= 0.00021003 Iteration 2 RMS(Cart)= 0.00021520 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05290 -0.05537 0.00000 -0.09690 -0.09690 1.95600 R2 2.05290 0.06880 0.00000 0.12041 0.12041 2.17331 R3 2.05290 -0.05537 0.00000 -0.09690 -0.09690 1.95600 R4 2.05290 0.06880 0.00000 0.12041 0.12041 2.17331 R5 2.05290 -0.05537 0.00000 -0.09690 -0.09690 1.95600 R6 2.05290 0.06880 0.00000 0.12041 0.12041 2.17331 R7 2.63870 0.03030 0.00000 0.04207 0.04207 2.68077 R8 2.63870 0.03030 0.00000 0.04207 0.04207 2.68077 R9 2.63870 0.03030 0.00000 0.04207 0.04207 2.68077 R10 2.63870 0.03030 0.00000 0.04207 0.04207 2.68077 R11 2.63870 0.03030 0.00000 0.04207 0.04207 2.68077 R12 2.63870 0.03030 0.00000 0.04207 0.04207 2.68077 A1 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A2 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A3 2.09440 -0.01149 0.00000 -0.02928 -0.02928 2.06511 A4 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A5 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A6 2.09440 -0.01149 0.00000 -0.02928 -0.02928 2.06511 A7 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A8 2.09439 0.00574 0.00000 0.01464 0.01464 2.10904 A9 2.09440 -0.01149 0.00000 -0.02928 -0.02928 2.06511 A10 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A11 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A12 2.09439 0.01149 0.00000 0.02928 0.02928 2.12368 A13 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A14 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A15 2.09439 0.01149 0.00000 0.02928 0.02928 2.12368 A16 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A17 2.09440 -0.00574 0.00000 -0.01464 -0.01464 2.07975 A18 2.09439 0.01149 0.00000 0.02928 0.02928 2.12368 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 0.068804 0.000015 NO RMS Force 0.023608 0.000010 NO Maximum Displacement 0.184854 0.000060 NO RMS Displacement 0.049854 0.000040 NO Predicted change in Energy=-3.569582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.441534 0.000000 2 1 0 2.234785 1.290254 0.000000 3 1 0 2.114430 -1.220767 0.000000 4 1 0 0.000000 -2.580508 0.000000 5 1 0 -2.114430 -1.220767 0.000000 6 1 0 -2.234785 1.290254 0.000000 7 5 0 -1.238799 0.715221 0.000000 8 5 0 1.238799 0.715221 0.000000 9 5 0 0.000000 -1.430442 0.000000 10 7 0 0.000000 1.406461 0.000000 11 7 0 -1.218031 -0.703231 0.000000 12 7 0 1.218031 -0.703231 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.513903 0.000000 3 H 4.228860 2.513903 0.000000 4 H 5.022041 4.469570 2.513903 0.000000 5 H 4.228860 5.022041 4.228860 2.513903 0.000000 6 H 2.513903 4.469570 5.022041 4.469570 2.513903 7 B 2.124801 3.520859 3.871975 3.520859 2.124801 8 B 2.124801 1.150066 2.124801 3.520859 3.871975 9 B 3.871975 3.520859 2.124801 1.150066 2.124801 10 N 1.035073 2.237805 3.372409 3.986969 3.372409 11 N 3.372409 3.986969 3.372409 2.237805 1.035073 12 N 3.372409 2.237805 1.035073 2.237805 3.372409 6 7 8 9 10 6 H 0.000000 7 B 1.150066 0.000000 8 B 3.520859 2.477598 0.000000 9 B 3.520859 2.477598 2.477598 0.000000 10 N 2.237805 1.418603 1.418603 2.836903 0.000000 11 N 2.237805 1.418603 2.836903 1.418603 2.436062 12 N 3.986969 2.836903 1.418603 1.418603 2.436062 11 12 11 N 0.000000 12 N 2.436062 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 0.000000 2.441534 0.000000 2 1 0 -2.234785 1.290254 0.000000 3 1 0 -2.114430 -1.220767 0.000000 4 1 0 0.000000 -2.580508 0.000000 5 1 0 2.114430 -1.220767 0.000000 6 1 0 2.234785 1.290254 0.000000 7 5 0 1.238799 0.715221 0.000000 8 5 0 -1.238799 0.715221 0.000000 9 5 0 0.000000 -1.430442 0.000000 10 7 0 0.000000 1.406461 0.000000 11 7 0 1.218031 -0.703231 0.000000 12 7 0 -1.218031 -0.703231 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3525448 5.3525448 2.6762724 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 199.1604478995 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BORAZINE_OPT_631GDP.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-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. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. 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. DSYEVD-2 returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 2177542 trying DSYEV. SCF Done: E(RB3LYP) = -242.678926798 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0088 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 -0.021578497 0.000000000 2 1 0.020997894 0.012123140 0.000000000 3 1 -0.018687527 0.010789249 0.000000000 4 1 0.000000000 -0.024246279 0.000000000 5 1 0.018687527 0.010789249 0.000000000 6 1 -0.020997894 0.012123140 0.000000000 7 5 0.004572960 -0.002640200 0.000000000 8 5 -0.004572960 -0.002640200 0.000000000 9 5 0.000000000 0.005280399 0.000000000 10 7 0.000000000 0.022468131 0.000000000 11 7 -0.019457972 -0.011234065 0.000000000 12 7 0.019457972 -0.011234065 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024246279 RMS 0.011497149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024246279 RMS 0.008548127 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=-3.57D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22134 0.34675 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.36377 0.42048 Eigenvalues --- 0.42048 0.46233 0.46233 0.46233 0.46676 RFO step: Lambda=-1.17766331D-04 EMin= 2.26951130D-02 Quartic linear search produced a step of 0.60300. Iteration 1 RMS(Cart)= 0.03026930 RMS(Int)= 0.00008357 Iteration 2 RMS(Cart)= 0.00009301 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.88D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95600 -0.02158 -0.05843 -0.00679 -0.06522 1.89079 R2 2.17331 0.02425 0.07261 -0.00324 0.06936 2.24267 R3 1.95600 -0.02158 -0.05843 -0.00679 -0.06522 1.89079 R4 2.17331 0.02425 0.07261 -0.00324 0.06936 2.24267 R5 1.95600 -0.02158 -0.05843 -0.00679 -0.06522 1.89079 R6 2.17331 0.02425 0.07261 -0.00324 0.06936 2.24267 R7 2.68077 0.01000 0.02537 -0.00371 0.02166 2.70243 R8 2.68077 0.01000 0.02537 -0.00371 0.02166 2.70243 R9 2.68077 0.01000 0.02537 -0.00371 0.02166 2.70243 R10 2.68077 0.01000 0.02537 -0.00371 0.02166 2.70243 R11 2.68077 0.01000 0.02537 -0.00371 0.02166 2.70243 R12 2.68077 0.01000 0.02537 -0.00371 0.02166 2.70243 A1 2.10904 0.00227 0.00883 0.00158 0.01041 2.11944 A2 2.10904 0.00227 0.00883 0.00158 0.01041 2.11944 A3 2.06511 -0.00453 -0.01766 -0.00316 -0.02081 2.04430 A4 2.10904 0.00227 0.00883 0.00158 0.01041 2.11944 A5 2.10904 0.00227 0.00883 0.00158 0.01041 2.11944 A6 2.06511 -0.00453 -0.01766 -0.00316 -0.02081 2.04430 A7 2.10904 0.00227 0.00883 0.00158 0.01041 2.11944 A8 2.10904 0.00227 0.00883 0.00158 0.01041 2.11944 A9 2.06511 -0.00453 -0.01766 -0.00316 -0.02081 2.04430 A10 2.07975 -0.00227 -0.00883 -0.00158 -0.01041 2.06935 A11 2.07975 -0.00227 -0.00883 -0.00158 -0.01041 2.06935 A12 2.12368 0.00453 0.01766 0.00316 0.02081 2.14449 A13 2.07975 -0.00227 -0.00883 -0.00158 -0.01041 2.06935 A14 2.07975 -0.00227 -0.00883 -0.00158 -0.01041 2.06935 A15 2.12368 0.00453 0.01766 0.00316 0.02081 2.14449 A16 2.07975 -0.00227 -0.00883 -0.00158 -0.01041 2.06935 A17 2.07975 -0.00227 -0.00883 -0.00158 -0.01041 2.06935 A18 2.12368 0.00453 0.01766 0.00316 0.02081 2.14449 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 0.024246 0.000015 NO RMS Force 0.008548 0.000010 NO Maximum Displacement 0.106879 0.000060 NO RMS Displacement 0.030292 0.000040 NO Predicted change in Energy=-5.380452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409500 0.000000 2 1 0 2.283766 1.318533 0.000000 3 1 0 2.086689 -1.204750 0.000000 4 1 0 0.000000 -2.637066 0.000000 5 1 0 -2.086689 -1.204750 0.000000 6 1 0 -2.283766 1.318533 0.000000 7 5 0 -1.255992 0.725147 0.000000 8 5 0 1.255992 0.725147 0.000000 9 5 0 0.000000 -1.450295 0.000000 10 7 0 0.000000 1.408939 0.000000 11 7 0 -1.220177 -0.704469 0.000000 12 7 0 1.220177 -0.704469 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.530968 0.000000 3 H 4.173377 2.530968 0.000000 4 H 5.046566 4.567532 2.530968 0.000000 5 H 4.173377 5.046566 4.173377 2.530968 0.000000 6 H 2.530968 4.567532 5.046566 4.567532 2.530968 7 B 2.101086 3.589149 3.859795 3.589149 2.101086 8 B 2.101086 1.186771 2.101086 3.589149 3.859795 9 B 3.859795 3.589149 2.101086 1.186771 2.101086 10 N 1.000562 2.285555 3.344494 4.046004 3.344494 11 N 3.344494 4.046004 3.344494 2.285555 1.000562 12 N 3.344494 2.285555 1.000562 2.285555 3.344494 6 7 8 9 10 6 H 0.000000 7 B 1.186771 0.000000 8 B 3.589149 2.511985 0.000000 9 B 3.589149 2.511985 2.511985 0.000000 10 N 2.285555 1.430065 1.430065 2.859234 0.000000 11 N 2.285555 1.430065 2.859234 1.430065 2.440353 12 N 4.046004 2.859234 1.430065 1.430065 2.440353 11 12 11 N 0.000000 12 N 2.440353 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 0.000000 2.409500 0.000000 2 1 0 -2.283766 1.318533 0.000000 3 1 0 -2.086689 -1.204750 0.000000 4 1 0 0.000000 -2.637066 0.000000 5 1 0 2.086689 -1.204750 0.000000 6 1 0 2.283766 1.318533 0.000000 7 5 0 1.255992 0.725147 0.000000 8 5 0 -1.255992 0.725147 0.000000 9 5 0 0.000000 -1.450295 0.000000 10 7 0 0.000000 1.408939 0.000000 11 7 0 1.220177 -0.704469 0.000000 12 7 0 -1.220177 -0.704469 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2797296 5.2797296 2.6398648 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 198.0602014536 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= 5.83D-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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BORAZINE_OPT_631GDP.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-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) = -242.684287899 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.008419111 0.000000000 2 1 0.003446851 0.001990040 0.000000000 3 1 0.007291164 -0.004209556 0.000000000 4 1 0.000000000 -0.003980081 0.000000000 5 1 -0.007291164 -0.004209556 0.000000000 6 1 -0.003446851 0.001990040 0.000000000 7 5 0.003125057 -0.001804253 0.000000000 8 5 -0.003125057 -0.001804253 0.000000000 9 5 0.000000000 0.003608505 0.000000000 10 7 0.000000000 -0.007729181 0.000000000 11 7 0.006693667 0.003864591 0.000000000 12 7 -0.006693667 0.003864591 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419111 RMS 0.003645591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008419111 RMS 0.002202367 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= -5.36D-03 DEPred=-5.38D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5241D-01 Trust test= 9.96D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21768 0.22000 0.22000 0.29793 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42102 0.42102 Eigenvalues --- 0.43094 0.46233 0.46233 0.46233 0.46669 RFO step: Lambda=-6.18970488D-04 EMin= 2.26951130D-02 Quartic linear search produced a step of -0.06197. Iteration 1 RMS(Cart)= 0.00638222 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89079 0.00842 0.00404 0.01546 0.01950 1.91029 R2 2.24267 0.00398 -0.00430 0.01830 0.01401 2.25668 R3 1.89079 0.00842 0.00404 0.01546 0.01950 1.91029 R4 2.24267 0.00398 -0.00430 0.01830 0.01401 2.25668 R5 1.89079 0.00842 0.00404 0.01546 0.01950 1.91029 R6 2.24267 0.00398 -0.00430 0.01830 0.01401 2.25668 R7 2.70243 0.00053 -0.00134 0.00350 0.00216 2.70459 R8 2.70243 0.00053 -0.00134 0.00350 0.00216 2.70459 R9 2.70243 0.00053 -0.00134 0.00350 0.00216 2.70459 R10 2.70243 0.00053 -0.00134 0.00350 0.00216 2.70459 R11 2.70243 0.00053 -0.00134 0.00350 0.00216 2.70459 R12 2.70243 0.00053 -0.00134 0.00350 0.00216 2.70459 A1 2.11944 -0.00005 -0.00064 0.00094 0.00029 2.11974 A2 2.11944 -0.00005 -0.00064 0.00094 0.00029 2.11974 A3 2.04430 0.00009 0.00129 -0.00188 -0.00059 2.04371 A4 2.11944 -0.00005 -0.00064 0.00094 0.00029 2.11974 A5 2.11944 -0.00005 -0.00064 0.00094 0.00029 2.11974 A6 2.04430 0.00009 0.00129 -0.00188 -0.00059 2.04371 A7 2.11944 -0.00005 -0.00064 0.00094 0.00029 2.11974 A8 2.11944 -0.00005 -0.00064 0.00094 0.00029 2.11974 A9 2.04430 0.00009 0.00129 -0.00188 -0.00059 2.04371 A10 2.06935 0.00005 0.00064 -0.00094 -0.00029 2.06905 A11 2.06935 0.00005 0.00064 -0.00094 -0.00029 2.06905 A12 2.14449 -0.00009 -0.00129 0.00188 0.00059 2.14508 A13 2.06935 0.00005 0.00064 -0.00094 -0.00029 2.06905 A14 2.06935 0.00005 0.00064 -0.00094 -0.00029 2.06905 A15 2.14449 -0.00009 -0.00129 0.00188 0.00059 2.14508 A16 2.06935 0.00005 0.00064 -0.00094 -0.00029 2.06905 A17 2.06935 0.00005 0.00064 -0.00094 -0.00029 2.06905 A18 2.14449 -0.00009 -0.00129 0.00188 0.00059 2.14508 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 0.008419 0.000015 NO RMS Force 0.002202 0.000010 NO Maximum Displacement 0.021143 0.000060 NO RMS Displacement 0.006382 0.000040 NO Predicted change in Energy=-3.336455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420689 0.000000 2 1 0 2.291387 1.322933 0.000000 3 1 0 2.096378 -1.210344 0.000000 4 1 0 0.000000 -2.645866 0.000000 5 1 0 -2.096378 -1.210344 0.000000 6 1 0 -2.291387 1.322933 0.000000 7 5 0 -1.257195 0.725842 0.000000 8 5 0 1.257195 0.725842 0.000000 9 5 0 0.000000 -1.451684 0.000000 10 7 0 0.000000 1.409809 0.000000 11 7 0 -1.220930 -0.704905 0.000000 12 7 0 1.220930 -0.704905 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540772 0.000000 3 H 4.192756 2.540772 0.000000 4 H 5.066555 4.582775 2.540772 0.000000 5 H 4.192756 5.066555 4.192756 2.540772 0.000000 6 H 2.540772 4.582775 5.066555 4.582775 2.540772 7 B 2.110224 3.598466 3.872372 3.598466 2.110224 8 B 2.110224 1.194182 2.110224 3.598466 3.872372 9 B 3.872372 3.598466 2.110224 1.194182 2.110224 10 N 1.010880 2.293034 3.355593 4.055675 3.355593 11 N 3.355593 4.055675 3.355593 2.293034 1.010880 12 N 3.355593 2.293034 1.010880 2.293034 3.355593 6 7 8 9 10 6 H 0.000000 7 B 1.194182 0.000000 8 B 3.598466 2.514390 0.000000 9 B 3.598466 2.514390 2.514390 0.000000 10 N 2.293034 1.431206 1.431206 2.861493 0.000000 11 N 2.293034 1.431206 2.861493 1.431206 2.441861 12 N 4.055675 2.861493 1.431206 1.431206 2.441861 11 12 11 N 0.000000 12 N 2.441861 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 0.000000 2.420689 0.000000 2 1 0 -2.291387 1.322933 0.000000 3 1 0 -2.096378 -1.210344 0.000000 4 1 0 0.000000 -2.645866 0.000000 5 1 0 2.096378 -1.210344 0.000000 6 1 0 2.291387 1.322933 0.000000 7 5 0 1.257195 0.725842 0.000000 8 5 0 -1.257195 0.725842 0.000000 9 5 0 0.000000 -1.451684 0.000000 10 7 0 0.000000 1.409809 0.000000 11 7 0 1.220930 -0.704905 0.000000 12 7 0 -1.220930 -0.704905 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2648751 5.2648751 2.6324375 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 197.6731715953 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BORAZINE_OPT_631GDP.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-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) = -242.684592859 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 -0.001025546 0.000000000 2 1 0.000355407 0.000205194 0.000000000 3 1 -0.000888149 0.000512773 0.000000000 4 1 0.000000000 -0.000410389 0.000000000 5 1 0.000888149 0.000512773 0.000000000 6 1 -0.000355407 0.000205194 0.000000000 7 5 0.000868106 -0.000501201 0.000000000 8 5 -0.000868106 -0.000501201 0.000000000 9 5 0.000000000 0.001002402 0.000000000 10 7 0.000000000 0.000684321 0.000000000 11 7 -0.000592640 -0.000342161 0.000000000 12 7 0.000592640 -0.000342161 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025546 RMS 0.000473750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025546 RMS 0.000304387 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= -3.05D-04 DEPred=-3.34D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 9.2904D-01 1.2586D-01 Trust test= 9.14D-01 RLast= 4.20D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21860 0.22000 0.22000 0.27453 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42108 0.42108 Eigenvalues --- 0.46233 0.46233 0.46233 0.46462 0.49582 RFO step: Lambda=-7.28812557D-06 EMin= 2.26951130D-02 Quartic linear search produced a step of -0.07057. Iteration 1 RMS(Cart)= 0.00073398 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.21D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91029 -0.00103 -0.00138 -0.00069 -0.00207 1.90822 R2 2.25668 0.00041 -0.00099 0.00228 0.00129 2.25797 R3 1.91029 -0.00103 -0.00138 -0.00069 -0.00207 1.90822 R4 2.25668 0.00041 -0.00099 0.00228 0.00129 2.25797 R5 1.91029 -0.00103 -0.00138 -0.00069 -0.00207 1.90822 R6 2.25668 0.00041 -0.00099 0.00228 0.00129 2.25797 R7 2.70459 -0.00047 -0.00015 -0.00081 -0.00096 2.70363 R8 2.70459 -0.00047 -0.00015 -0.00081 -0.00096 2.70363 R9 2.70459 -0.00047 -0.00015 -0.00081 -0.00096 2.70363 R10 2.70459 -0.00047 -0.00015 -0.00081 -0.00096 2.70363 R11 2.70459 -0.00047 -0.00015 -0.00081 -0.00096 2.70363 R12 2.70459 -0.00047 -0.00015 -0.00081 -0.00096 2.70363 A1 2.11974 -0.00003 -0.00002 -0.00012 -0.00014 2.11960 A2 2.11974 -0.00003 -0.00002 -0.00012 -0.00014 2.11960 A3 2.04371 0.00005 0.00004 0.00023 0.00028 2.04399 A4 2.11974 -0.00003 -0.00002 -0.00012 -0.00014 2.11960 A5 2.11974 -0.00003 -0.00002 -0.00012 -0.00014 2.11960 A6 2.04371 0.00005 0.00004 0.00023 0.00028 2.04399 A7 2.11974 -0.00003 -0.00002 -0.00012 -0.00014 2.11960 A8 2.11974 -0.00003 -0.00002 -0.00012 -0.00014 2.11960 A9 2.04371 0.00005 0.00004 0.00023 0.00028 2.04399 A10 2.06905 0.00003 0.00002 0.00012 0.00014 2.06919 A11 2.06905 0.00003 0.00002 0.00012 0.00014 2.06919 A12 2.14508 -0.00005 -0.00004 -0.00023 -0.00028 2.14480 A13 2.06905 0.00003 0.00002 0.00012 0.00014 2.06919 A14 2.06905 0.00003 0.00002 0.00012 0.00014 2.06919 A15 2.14508 -0.00005 -0.00004 -0.00023 -0.00028 2.14480 A16 2.06905 0.00003 0.00002 0.00012 0.00014 2.06919 A17 2.06905 0.00003 0.00002 0.00012 0.00014 2.06919 A18 2.14508 -0.00005 -0.00004 -0.00023 -0.00028 2.14480 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 0.001026 0.000015 NO RMS Force 0.000304 0.000010 NO Maximum Displacement 0.002790 0.000060 NO RMS Displacement 0.000734 0.000040 NO Predicted change in Energy=-5.361520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419212 0.000000 2 1 0 2.291439 1.322963 0.000000 3 1 0 2.095099 -1.209606 0.000000 4 1 0 0.000000 -2.645926 0.000000 5 1 0 -2.095099 -1.209606 0.000000 6 1 0 -2.291439 1.322963 0.000000 7 5 0 -1.256655 0.725530 0.000000 8 5 0 1.256655 0.725530 0.000000 9 5 0 0.000000 -1.451061 0.000000 10 7 0 0.000000 1.409428 0.000000 11 7 0 -1.220601 -0.704714 0.000000 12 7 0 1.220601 -0.704714 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540169 0.000000 3 H 4.190199 2.540169 0.000000 4 H 5.065139 4.582879 2.540169 0.000000 5 H 4.190199 5.065139 4.190199 2.540169 0.000000 6 H 2.540169 4.582879 5.065139 4.582879 2.540169 7 B 2.108967 3.598041 3.870273 3.598041 2.108967 8 B 2.108967 1.194866 2.108967 3.598041 3.870273 9 B 3.870273 3.598041 2.108967 1.194866 2.108967 10 N 1.009784 2.293070 3.353921 4.055355 3.353921 11 N 3.353921 4.055355 3.353921 2.293070 1.009784 12 N 3.353921 2.293070 1.009784 2.293070 3.353921 6 7 8 9 10 6 H 0.000000 7 B 1.194866 0.000000 8 B 3.598041 2.513311 0.000000 9 B 3.598041 2.513311 2.513311 0.000000 10 N 2.293070 1.430699 1.430699 2.860489 0.000000 11 N 2.293070 1.430699 2.860489 1.430699 2.441202 12 N 4.055355 2.860489 1.430699 1.430699 2.441202 11 12 11 N 0.000000 12 N 2.441202 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 0.000000 2.419212 0.000000 2 1 0 -2.291439 1.322963 0.000000 3 1 0 -2.095099 -1.209606 0.000000 4 1 0 0.000000 -2.645926 0.000000 5 1 0 2.095099 -1.209606 0.000000 6 1 0 2.291439 1.322963 0.000000 7 5 0 1.256655 0.725530 0.000000 8 5 0 -1.256655 0.725530 0.000000 9 5 0 0.000000 -1.451061 0.000000 10 7 0 0.000000 1.409428 0.000000 11 7 0 1.220601 -0.704714 0.000000 12 7 0 -1.220601 -0.704714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683177 5.2683177 2.6341589 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 197.7410946319 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BORAZINE_OPT_631GDP.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) = -242.684598956 A.U. after 6 cycles NFock= 6 Conv=0.87D-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 -0.000058491 0.000000000 2 1 0.000096587 0.000055765 0.000000000 3 1 -0.000050655 0.000029245 0.000000000 4 1 0.000000000 -0.000111529 0.000000000 5 1 0.000050655 0.000029245 0.000000000 6 1 -0.000096587 0.000055765 0.000000000 7 5 0.000255602 -0.000147572 0.000000000 8 5 -0.000255602 -0.000147572 0.000000000 9 5 0.000000000 0.000295144 0.000000000 10 7 0.000000000 0.000078225 0.000000000 11 7 -0.000067745 -0.000039113 0.000000000 12 7 0.000067745 -0.000039113 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295144 RMS 0.000095345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111529 RMS 0.000045692 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= -6.10D-06 DEPred=-5.36D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-03 DXNew= 9.2904D-01 1.4711D-02 Trust test= 1.14D+00 RLast= 4.90D-03 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21132 0.22000 0.22000 0.25550 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42105 0.42105 Eigenvalues --- 0.43901 0.46233 0.46233 0.46233 0.49669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.13426603D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14929 -0.14929 Iteration 1 RMS(Cart)= 0.00010553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.20D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90822 -0.00006 -0.00031 0.00014 -0.00017 1.90805 R2 2.25797 0.00011 0.00019 0.00027 0.00046 2.25843 R3 1.90822 -0.00006 -0.00031 0.00014 -0.00017 1.90805 R4 2.25797 0.00011 0.00019 0.00027 0.00046 2.25843 R5 1.90822 -0.00006 -0.00031 0.00014 -0.00017 1.90805 R6 2.25797 0.00011 0.00019 0.00027 0.00046 2.25843 R7 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R8 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R9 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R10 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R11 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 R12 2.70363 -0.00008 -0.00014 -0.00007 -0.00021 2.70342 A1 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A2 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A3 2.04399 0.00005 0.00004 0.00023 0.00027 2.04426 A4 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A5 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A6 2.04399 0.00005 0.00004 0.00023 0.00027 2.04426 A7 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A8 2.11960 -0.00003 -0.00002 -0.00011 -0.00013 2.11946 A9 2.04399 0.00005 0.00004 0.00023 0.00027 2.04426 A10 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A11 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A12 2.14480 -0.00005 -0.00004 -0.00023 -0.00027 2.14453 A13 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A14 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A15 2.14480 -0.00005 -0.00004 -0.00023 -0.00027 2.14453 A16 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A17 2.06919 0.00003 0.00002 0.00011 0.00013 2.06933 A18 2.14480 -0.00005 -0.00004 -0.00023 -0.00027 2.14453 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 0.000112 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.000416 0.000060 NO RMS Displacement 0.000106 0.000040 NO Predicted change in Energy=-2.066977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419128 0.000000 2 1 0 2.291460 1.322975 0.000000 3 1 0 2.095026 -1.209564 0.000000 4 1 0 0.000000 -2.645950 0.000000 5 1 0 -2.095026 -1.209564 0.000000 6 1 0 -2.291460 1.322975 0.000000 7 5 0 -1.256465 0.725420 0.000000 8 5 0 1.256465 0.725420 0.000000 9 5 0 0.000000 -1.450841 0.000000 10 7 0 0.000000 1.409433 0.000000 11 7 0 -1.220605 -0.704716 0.000000 12 7 0 1.220605 -0.704716 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540146 0.000000 3 H 4.190053 2.540146 0.000000 4 H 5.065078 4.582921 2.540146 0.000000 5 H 4.190053 5.065078 4.190053 2.540146 0.000000 6 H 2.540146 4.582921 5.065078 4.582921 2.540146 7 B 2.108874 3.597895 3.869969 3.597895 2.108874 8 B 2.108874 1.195110 2.108874 3.597895 3.869969 9 B 3.869969 3.597895 2.108874 1.195110 2.108874 10 N 1.009695 2.293091 3.353845 4.055383 3.353845 11 N 3.353845 4.055383 3.353845 2.293091 1.009695 12 N 3.353845 2.293091 1.009695 2.293091 3.353845 6 7 8 9 10 6 H 0.000000 7 B 1.195110 0.000000 8 B 3.597895 2.512930 0.000000 9 B 3.597895 2.512930 2.512930 0.000000 10 N 2.293091 1.430586 1.430586 2.860273 0.000000 11 N 2.293091 1.430586 2.860273 1.430586 2.441209 12 N 4.055383 2.860273 1.430586 1.430586 2.441209 11 12 11 N 0.000000 12 N 2.441209 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 0.000000 2.419128 0.000000 2 1 0 -2.291460 1.322975 0.000000 3 1 0 -2.095026 -1.209564 0.000000 4 1 0 0.000000 -2.645950 0.000000 5 1 0 2.095026 -1.209564 0.000000 6 1 0 2.291460 1.322975 0.000000 7 5 0 1.256465 0.725420 0.000000 8 5 0 -1.256465 0.725420 0.000000 9 5 0 0.000000 -1.450841 0.000000 10 7 0 0.000000 1.409433 0.000000 11 7 0 1.220605 -0.704716 0.000000 12 7 0 -1.220605 -0.704716 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689059 5.2689059 2.6344530 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 197.7513234710 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BORAZINE_OPT_631GDP.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) = -242.684599182 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 0.000012056 0.000000000 2 1 0.000005934 0.000003426 0.000000000 3 1 0.000010441 -0.000006028 0.000000000 4 1 0.000000000 -0.000006852 0.000000000 5 1 -0.000010441 -0.000006028 0.000000000 6 1 -0.000005934 0.000003426 0.000000000 7 5 0.000029735 -0.000017167 0.000000000 8 5 -0.000029735 -0.000017167 0.000000000 9 5 0.000000000 0.000034335 0.000000000 10 7 0.000000000 0.000011191 0.000000000 11 7 -0.000009691 -0.000005595 0.000000000 12 7 0.000009691 -0.000005595 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034335 RMS 0.000011167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013145 RMS 0.000006338 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.26D-07 DEPred=-2.07D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.28D-03 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18176 0.22000 0.22000 0.25839 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42105 0.42105 Eigenvalues --- 0.44859 0.46233 0.46233 0.46233 0.48944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22685 -0.26027 0.03342 Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.01D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90805 0.00001 0.00003 -0.00001 0.00002 1.90807 R2 2.25843 0.00001 0.00006 -0.00002 0.00004 2.25847 R3 1.90805 0.00001 0.00003 -0.00001 0.00002 1.90807 R4 2.25843 0.00001 0.00006 -0.00002 0.00004 2.25847 R5 1.90805 0.00001 0.00003 -0.00001 0.00002 1.90807 R6 2.25843 0.00001 0.00006 -0.00002 0.00004 2.25847 R7 2.70342 0.00000 -0.00002 0.00000 -0.00001 2.70340 R8 2.70342 0.00000 -0.00002 0.00000 -0.00001 2.70340 R9 2.70342 0.00000 -0.00002 0.00000 -0.00001 2.70340 R10 2.70342 0.00000 -0.00002 0.00000 -0.00001 2.70340 R11 2.70342 0.00000 -0.00002 0.00000 -0.00001 2.70340 R12 2.70342 0.00000 -0.00002 0.00000 -0.00001 2.70340 A1 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A2 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A3 2.04426 0.00001 0.00005 0.00002 0.00007 2.04433 A4 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A5 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A6 2.04426 0.00001 0.00005 0.00002 0.00007 2.04433 A7 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A8 2.11946 -0.00001 -0.00003 -0.00001 -0.00004 2.11943 A9 2.04426 0.00001 0.00005 0.00002 0.00007 2.04433 A10 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A11 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A12 2.14453 -0.00001 -0.00005 -0.00002 -0.00007 2.14446 A13 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A14 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A15 2.14453 -0.00001 -0.00005 -0.00002 -0.00007 2.14446 A16 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A17 2.06933 0.00001 0.00003 0.00001 0.00004 2.06936 A18 2.14453 -0.00001 -0.00005 -0.00002 -0.00007 2.14446 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 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000069 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-4.923917D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095058 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190116 2.540153 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190116 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582893 5.065099 4.582893 2.540153 7 B 2.108899 3.597853 3.869970 3.597853 2.108899 8 B 2.108899 1.195129 2.108899 3.597853 3.869970 9 B 3.869970 3.597853 2.108899 1.195129 2.108899 10 N 1.009706 2.293078 3.353900 4.055393 3.353900 11 N 3.353900 4.055393 3.353900 2.293078 1.009706 12 N 3.353900 2.293078 1.009706 2.293078 3.353900 6 7 8 9 10 6 H 0.000000 7 B 1.195129 0.000000 8 B 3.597853 2.512868 0.000000 9 B 3.597853 2.512868 2.512868 0.000000 10 N 2.293078 1.430580 1.430580 2.860264 0.000000 11 N 2.293078 1.430580 2.860264 1.430580 2.441254 12 N 4.055393 2.860264 1.430580 1.430580 2.441254 11 12 11 N 0.000000 12 N 2.441254 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 0.000000 2.419164 0.000000 2 1 0 -2.291447 1.322967 0.000000 3 1 0 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -1.209582 0.000000 6 1 0 2.291447 1.322967 0.000000 7 5 0 1.256434 0.725403 0.000000 8 5 0 -1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 1.220627 -0.704729 0.000000 12 7 0 -1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689069 5.2689069 2.6344534 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 197.7511797264 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\ELC_BORAZINE_OPT_631GDP.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) = -242.684599187 A.U. after 4 cycles NFock= 4 Conv=0.57D-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 0.000000120 0.000000000 2 1 -0.000000411 -0.000000237 0.000000000 3 1 0.000000104 -0.000000060 0.000000000 4 1 0.000000000 0.000000475 0.000000000 5 1 -0.000000104 -0.000000060 0.000000000 6 1 0.000000411 -0.000000237 0.000000000 7 5 0.000000065 -0.000000038 0.000000000 8 5 -0.000000065 -0.000000038 0.000000000 9 5 0.000000000 0.000000075 0.000000000 10 7 0.000000000 0.000002081 0.000000000 11 7 -0.000001802 -0.000001040 0.000000000 12 7 0.000001802 -0.000001040 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000805 RMS 0.000000419 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.41D-09 DEPred=-4.92D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.35D-04 DXMaxT set to 5.52D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.02270 Eigenvalues --- 0.02270 0.02270 0.02270 0.02270 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16689 0.22000 0.22000 0.25681 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.42105 0.42105 Eigenvalues --- 0.45699 0.46233 0.46233 0.46233 0.48719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13489 -0.16045 0.02877 -0.00320 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.10D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R7 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R10 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R11 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R12 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 A1 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A2 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A3 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A4 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A5 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A6 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A7 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A9 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A10 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A11 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A12 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A13 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A14 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A15 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A16 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A17 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A18 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 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 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.779436D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,8) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,12) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,9) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1951 -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(6,7,10) 121.4343 -DE/DX = 0.0 ! ! A2 A(6,7,11) 121.4343 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1315 -DE/DX = 0.0 ! ! A4 A(2,8,10) 121.4343 -DE/DX = 0.0 ! ! A5 A(2,8,12) 121.4343 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1315 -DE/DX = 0.0 ! ! A7 A(4,9,11) 121.4343 -DE/DX = 0.0 ! ! A8 A(4,9,12) 121.4343 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1315 -DE/DX = 0.0 ! ! A10 A(1,10,7) 118.5657 -DE/DX = 0.0 ! ! A11 A(1,10,8) 118.5657 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8685 -DE/DX = 0.0 ! ! A13 A(5,11,7) 118.5657 -DE/DX = 0.0 ! ! A14 A(5,11,9) 118.5657 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8685 -DE/DX = 0.0 ! ! A16 A(3,12,8) 118.5657 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.5657 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8685 -DE/DX = 0.0 ! ! D1 D(6,7,10,1) 0.0 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,1) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(6,7,11,5) 0.0 -DE/DX = 0.0 ! ! D6 D(6,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) 0.0 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,10,1) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,8,12,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,3) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,9,11,5) 0.0 -DE/DX = 0.0 ! ! D18 D(4,9,11,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(4,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) 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 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095058 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190116 2.540153 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190116 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582893 5.065099 4.582893 2.540153 7 B 2.108899 3.597853 3.869970 3.597853 2.108899 8 B 2.108899 1.195129 2.108899 3.597853 3.869970 9 B 3.869970 3.597853 2.108899 1.195129 2.108899 10 N 1.009706 2.293078 3.353900 4.055393 3.353900 11 N 3.353900 4.055393 3.353900 2.293078 1.009706 12 N 3.353900 2.293078 1.009706 2.293078 3.353900 6 7 8 9 10 6 H 0.000000 7 B 1.195129 0.000000 8 B 3.597853 2.512868 0.000000 9 B 3.597853 2.512868 2.512868 0.000000 10 N 2.293078 1.430580 1.430580 2.860264 0.000000 11 N 2.293078 1.430580 2.860264 1.430580 2.441254 12 N 4.055393 2.860264 1.430580 1.430580 2.441254 11 12 11 N 0.000000 12 N 2.441254 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 0.000000 2.419164 0.000000 2 1 0 -2.291447 1.322967 0.000000 3 1 0 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -1.209582 0.000000 6 1 0 2.291447 1.322967 0.000000 7 5 0 1.256434 0.725403 0.000000 8 5 0 -1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 1.220627 -0.704729 0.000000 12 7 0 -1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689069 5.2689069 2.6344534 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12895 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30852 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779631 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455252 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779631 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455252 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779631 7 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383122 8 B -0.030045 0.383122 -0.030045 0.002909 0.000833 0.002909 9 B 0.000833 0.002909 -0.030045 0.383122 -0.030045 0.002909 10 N 0.356214 -0.037329 0.002242 -0.000062 0.002242 -0.037329 11 N 0.002242 -0.000062 0.002242 -0.037329 0.356214 -0.037329 12 N 0.002242 -0.037329 0.356214 -0.037329 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030045 -0.030045 0.000833 0.356214 0.002242 0.002242 2 H 0.002909 0.383122 0.002909 -0.037329 -0.000062 -0.037329 3 H 0.000833 -0.030045 -0.030045 0.002242 0.002242 0.356214 4 H 0.002909 0.002909 0.383122 -0.000062 -0.037329 -0.037329 5 H -0.030045 0.000833 -0.030045 0.002242 0.356214 0.002242 6 H 0.383122 0.002909 0.002909 -0.037329 -0.037329 -0.000062 7 B 3.477725 -0.009024 -0.009024 0.460196 0.460196 -0.017051 8 B -0.009024 3.477725 -0.009024 0.460196 -0.017051 0.460196 9 B -0.009024 -0.009024 3.477725 -0.017051 0.460196 0.460196 10 N 0.460196 0.460196 -0.017051 6.334860 -0.026621 -0.026621 11 N 0.460196 -0.017051 0.460196 -0.026621 6.334860 -0.026621 12 N -0.017051 0.460196 0.460196 -0.026621 -0.026621 6.334860 Mulliken charges: 1 1 H 0.250406 2 H -0.086770 3 H 0.250406 4 H -0.086770 5 H 0.250406 6 H -0.086770 7 B 0.307300 8 B 0.307300 9 B 0.307300 10 N -0.470935 11 N -0.470935 12 N -0.470935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220529 8 B 0.220529 9 B 0.220529 10 N -0.220529 11 N -0.220529 12 N -0.220529 Electronic spatial extent (au): = 476.2362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2458 YY= -33.2458 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3982 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3982 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7536 YYZZ= -61.7536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511797264D+02 E-N=-9.595045608240D+02 KE= 2.403802943423D+02 Symmetry A1 KE= 1.512551521985D+02 Symmetry A2 KE= 2.950933516850D+00 Symmetry B1 KE= 8.093704484469D+01 Symmetry B2 KE= 5.237163782278D+00 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EL1612|11 -Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||optimisation borazine||0,1|H,0.0000000017,2.4191644786, 0.|H,2.2914467145,1.3229673722,0.|H,2.0950578962,-1.2095822454,0.|H,-0 .0000000019,-2.6459347569,0.|H,-2.0950578979,-1.2095822424,0.|H,-2.291 4467126,1.3229673755,0.|B,-1.2564342271,0.7254026373,0.|B,1.2564342281 ,0.7254026355,0.|B,-0.000000001,-1.4508052822,0.|N,0.000000001,1.40945 86815,0.|N,-1.220627027,-0.7047293445,0.|N,1.220627026,-0.7047293463,0 .||Version=EM64W-G09RevD.01|HF=-242.6845992|RMSD=5.684e-009|RMSF=6.174 e-007|Dipole=0.,0.,0.|Quadrupole=0.8861035,0.8861035,-1.7722071,0.,0., 0.|PG=D03H [3C2(H1B1.N1H1)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 10:24:52 2015.