Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3336. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_Boraz ine_SYM_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Borazine Optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16038 1.2473 0. H -2.16038 -1.2473 0. H 0. -2.4946 0. H 2.16038 -1.2473 0. H 2.16038 1.2473 0. N 1.20811 -0.6975 0. N -1.20811 -0.6975 0. N 0. 1.395 0. B 0. -1.39508 0. B 1.20817 0.69754 0. B -1.20817 0.69754 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0995 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,10) 1.0995 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,11) 1.0995 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,11) 1.395 estimate D2E/DX2 ! ! R9 R(8,10) 1.395 estimate D2E/DX2 ! ! R10 R(8,12) 1.395 estimate D2E/DX2 ! ! R11 R(9,11) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9973 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.9973 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0054 estimate D2E/DX2 ! ! A4 A(3,8,10) 119.9973 estimate D2E/DX2 ! ! A5 A(3,8,12) 119.9973 estimate D2E/DX2 ! ! A6 A(10,8,12) 120.0054 estimate D2E/DX2 ! ! A7 A(1,9,11) 119.9973 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9973 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0054 estimate D2E/DX2 ! ! A10 A(4,10,7) 120.0027 estimate D2E/DX2 ! ! A11 A(4,10,8) 120.0027 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9946 estimate D2E/DX2 ! ! A13 A(6,11,7) 120.0027 estimate D2E/DX2 ! ! A14 A(6,11,9) 120.0027 estimate D2E/DX2 ! ! A15 A(7,11,9) 119.9946 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0027 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0027 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9946 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,11,6) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,10,4) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,10,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(1,9,11,6) 0.0 estimate D2E/DX2 ! ! D18 D(1,9,11,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0 estimate D2E/DX2 ! ! D21 D(1,9,12,2) 0.0 estimate D2E/DX2 ! ! D22 D(1,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.494596 0.000000 2 1 0 -2.160385 1.247299 0.000000 3 1 0 -2.160383 -1.247298 0.000000 4 1 0 0.000000 -2.494598 0.000000 5 1 0 2.160383 -1.247298 0.000000 6 1 0 2.160385 1.247299 0.000000 7 7 0 1.208109 -0.697502 0.000000 8 7 0 -1.208109 -0.697502 0.000000 9 7 0 0.000000 1.395004 0.000000 10 5 0 0.000000 -1.395079 0.000000 11 5 0 1.208174 0.697540 0.000000 12 5 0 -1.208174 0.697540 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494597 0.000000 3 H 4.320767 2.494597 0.000000 4 H 4.989193 4.320770 2.494597 0.000000 5 H 4.320767 4.989193 4.320767 2.494597 0.000000 6 H 2.494597 4.320770 4.989193 4.320770 2.494597 7 N 3.413065 3.889601 3.413065 2.165428 1.099592 8 N 3.413065 2.165428 1.099592 2.165428 3.413065 9 N 1.099592 2.165428 3.413065 3.889601 3.413065 10 B 3.889675 3.413125 2.165432 1.099518 2.165432 11 B 2.165432 3.413125 3.889675 3.413125 2.165432 12 B 2.165432 1.099518 2.165432 3.413125 3.889675 6 7 8 9 10 6 H 0.000000 7 N 2.165428 0.000000 8 N 3.889601 2.416217 0.000000 9 N 2.165428 2.416217 2.416217 0.000000 10 B 3.413125 1.395041 1.395041 2.790083 0.000000 11 B 1.099518 1.395041 2.790083 1.395041 2.416348 12 B 3.413125 2.790083 1.395041 1.395041 2.416348 11 12 11 B 0.000000 12 B 2.416348 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.160383 -1.247298 0.000000 2 1 0 0.000000 -2.494597 0.000000 3 1 0 2.160383 -1.247298 0.000000 4 1 0 2.160385 1.247299 0.000000 5 1 0 0.000000 2.494596 0.000000 6 1 0 -2.160385 1.247299 0.000000 7 7 0 0.000000 1.395004 0.000000 8 7 0 1.208109 -0.697502 0.000000 9 7 0 -1.208109 -0.697502 0.000000 10 5 0 1.208174 0.697540 0.000000 11 5 0 -1.208174 0.697540 0.000000 12 5 0 0.000000 -1.395079 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5033560 5.5033560 2.7516780 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 201.4999804972 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.80D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.643822184 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31517 -14.31517 -14.31516 -6.72239 -6.72238 Alpha occ. eigenvalues -- -6.72238 -0.89036 -0.82751 -0.82751 -0.53976 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43621 -0.43198 -0.43198 Alpha occ. eigenvalues -- -0.38975 -0.36794 -0.31464 -0.31464 -0.27700 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03661 0.03661 0.05605 0.09775 0.09775 Alpha virt. eigenvalues -- 0.13940 0.18923 0.21996 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31249 0.36647 0.36647 Alpha virt. eigenvalues -- 0.42458 0.42458 0.42994 0.47718 0.48274 Alpha virt. eigenvalues -- 0.48274 0.58167 0.58167 0.68618 0.71743 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79157 0.79157 0.80884 Alpha virt. eigenvalues -- 0.80884 0.82752 0.89473 0.92632 0.92928 Alpha virt. eigenvalues -- 0.92928 1.02328 1.09159 1.09159 1.10407 Alpha virt. eigenvalues -- 1.10580 1.22397 1.23332 1.23332 1.29132 Alpha virt. eigenvalues -- 1.29132 1.30196 1.31431 1.31431 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51670 1.69797 1.78309 1.78309 Alpha virt. eigenvalues -- 1.88306 1.88306 1.88335 1.88335 1.94702 Alpha virt. eigenvalues -- 1.94942 1.94942 2.01137 2.18259 2.18259 Alpha virt. eigenvalues -- 2.28927 2.28927 2.29465 2.34600 2.38516 Alpha virt. eigenvalues -- 2.38516 2.38855 2.40599 2.40599 2.49020 Alpha virt. eigenvalues -- 2.54059 2.54059 2.54237 2.55881 2.55881 Alpha virt. eigenvalues -- 2.72636 2.77354 2.77354 2.91704 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16919 3.16919 3.17985 3.21048 Alpha virt. eigenvalues -- 3.50251 3.50251 3.61407 3.61407 3.64338 Alpha virt. eigenvalues -- 4.11391 4.19285 4.19285 4.26975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470697 -0.005334 -0.000093 0.000014 -0.000093 -0.005334 2 H -0.005334 0.798105 -0.005334 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005334 0.470697 -0.005334 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005334 0.798105 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470697 -0.005334 6 H -0.005334 -0.000221 0.000014 -0.000221 -0.005334 0.798105 7 N 0.002079 -0.000057 0.002079 -0.045351 0.342407 -0.045351 8 N 0.002079 -0.045351 0.342407 -0.045351 0.002079 -0.000057 9 N 0.342407 -0.045351 0.002079 -0.000057 0.002079 -0.045351 10 B 0.001016 0.004380 -0.029168 0.380282 -0.029168 0.004380 11 B -0.029168 0.004380 0.001016 0.004380 -0.029168 0.380282 12 B -0.029168 0.380282 -0.029168 0.004380 0.001016 0.004380 7 8 9 10 11 12 1 H 0.002079 0.002079 0.342407 0.001016 -0.029168 -0.029168 2 H -0.000057 -0.045351 -0.045351 0.004380 0.004380 0.380282 3 H 0.002079 0.342407 0.002079 -0.029168 0.001016 -0.029168 4 H -0.045351 -0.045351 -0.000057 0.380282 0.004380 0.004380 5 H 0.342407 0.002079 0.002079 -0.029168 -0.029168 0.001016 6 H -0.045351 -0.000057 -0.045351 0.004380 0.380282 0.004380 7 N 6.286912 -0.020954 -0.020954 0.479231 0.479231 -0.022876 8 N -0.020954 6.286912 -0.020954 0.479231 -0.022876 0.479231 9 N -0.020954 -0.020954 6.286912 -0.022876 0.479231 0.479231 10 B 0.479231 0.479231 -0.022876 3.484328 -0.011212 -0.011212 11 B 0.479231 -0.022876 0.479231 -0.011212 3.484328 -0.011212 12 B -0.022876 0.479231 0.479231 -0.011212 -0.011212 3.484328 Mulliken charges: 1 1 H 0.250898 2 H -0.085294 3 H 0.250898 4 H -0.085294 5 H 0.250898 6 H -0.085294 7 N -0.436396 8 N -0.436396 9 N -0.436396 10 B 0.270791 11 B 0.270791 12 B 0.270791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185498 8 N -0.185498 9 N -0.185498 10 B 0.185498 11 B 0.185498 12 B 0.185498 Electronic spatial extent (au): = 458.6889 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= -32.3447 YY= -32.3447 ZZ= -36.4057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3537 YY= 1.3537 ZZ= -2.7073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9071 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9071 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5846 YYYY= -278.5846 ZZZZ= -35.7180 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8615 XXZZ= -58.7335 YYZZ= -58.7335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.014999804972D+02 E-N=-9.674889299981D+02 KE= 2.408029991972D+02 Symmetry A1 KE= 1.514416604127D+02 Symmetry A2 KE= 2.965045940757D+00 Symmetry B1 KE= 8.114703996137D+01 Symmetry B2 KE= 5.249252882360D+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 -0.062150980 0.000000000 2 1 -0.050893795 0.029383546 0.000000000 3 1 0.053824328 0.031075490 0.000000000 4 1 0.000000000 -0.058767093 0.000000000 5 1 -0.053824328 0.031075490 0.000000000 6 1 0.050893795 0.029383546 0.000000000 7 7 0.061211530 -0.035340493 0.000000000 8 7 -0.061211530 -0.035340493 0.000000000 9 7 0.000000000 0.070680986 0.000000000 10 5 0.000000000 0.004671444 0.000000000 11 5 -0.004045589 -0.002335722 0.000000000 12 5 0.004045589 -0.002335722 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070680986 RMS 0.032059762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062150980 RMS 0.023187766 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33727 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.33735 0.42112 Eigenvalues --- 0.42112 0.46452 0.46452 0.46452 0.46452 RFO step: Lambda=-6.91771443D-02 EMin= 2.28667345D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846653 RMS(Int)= 0.00021349 Iteration 2 RMS(Cart)= 0.00021775 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.68D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.06215 0.00000 -0.11196 -0.11196 1.96596 R2 2.07779 0.05877 0.00000 0.10585 0.10585 2.18364 R3 2.07793 -0.06215 0.00000 -0.11196 -0.11196 1.96596 R4 2.07779 0.05877 0.00000 0.10585 0.10585 2.18364 R5 2.07793 -0.06215 0.00000 -0.11196 -0.11196 1.96596 R6 2.07779 0.05877 0.00000 0.10585 0.10585 2.18364 R7 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R8 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R9 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R10 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R11 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 R12 2.63625 0.03131 0.00000 0.04296 0.04296 2.67921 A1 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A2 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A3 2.09449 0.01156 0.00000 0.02926 0.02926 2.12375 A4 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A5 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A6 2.09449 0.01156 0.00000 0.02926 0.02926 2.12375 A7 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A8 2.09435 -0.00578 0.00000 -0.01463 -0.01463 2.07972 A9 2.09449 0.01156 0.00000 0.02926 0.02926 2.12375 A10 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A11 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A12 2.09430 -0.01156 0.00000 -0.02926 -0.02926 2.06504 A13 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A14 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A15 2.09430 -0.01156 0.00000 -0.02926 -0.02926 2.06504 A16 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A17 2.09444 0.00578 0.00000 0.01463 0.01463 2.10907 A18 2.09430 -0.01156 0.00000 -0.02926 -0.02926 2.06504 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 0.062151 0.000450 NO RMS Force 0.023188 0.000300 NO Maximum Displacement 0.171153 0.001800 NO RMS Displacement 0.048540 0.001200 NO Predicted change in Energy=-3.522122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445951 0.000000 2 1 0 -2.238821 1.292584 0.000000 3 1 0 -2.118255 -1.222975 0.000000 4 1 0 0.000000 -2.585168 0.000000 5 1 0 2.118255 -1.222975 0.000000 6 1 0 2.238821 1.292584 0.000000 7 7 0 1.217292 -0.702804 0.000000 8 7 0 -1.217292 -0.702804 0.000000 9 7 0 0.000000 1.405607 0.000000 10 5 0 0.000000 -1.429638 0.000000 11 5 0 1.238103 0.714819 0.000000 12 5 0 -1.238103 0.714819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518447 0.000000 3 H 4.236511 2.518447 0.000000 4 H 5.031118 4.477642 2.518447 0.000000 5 H 4.236511 5.031118 4.236511 2.518447 0.000000 6 H 2.518447 4.477642 5.031118 4.477642 2.518447 7 N 3.375863 3.990775 3.375863 2.241672 1.040343 8 N 3.375863 2.241672 1.040343 2.241672 3.375863 9 N 1.040343 2.241672 3.375863 3.990775 3.375863 10 B 3.875588 3.524601 2.128313 1.155530 2.128313 11 B 2.128313 3.524601 3.875588 3.524601 2.128313 12 B 2.128313 1.155530 2.128313 3.524601 3.875588 6 7 8 9 10 6 H 0.000000 7 N 2.241672 0.000000 8 N 3.990775 2.434583 0.000000 9 N 2.241672 2.434583 2.434583 0.000000 10 B 3.524601 1.417775 1.417775 2.835245 0.000000 11 B 1.155530 1.417775 2.835245 1.417775 2.476205 12 B 3.524601 2.835245 1.417775 1.417775 2.476205 11 12 11 B 0.000000 12 B 2.476205 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.118255 -1.222975 0.000000 2 1 0 0.000000 -2.585168 0.000000 3 1 0 2.118255 -1.222975 0.000000 4 1 0 2.238821 1.292584 0.000000 5 1 0 0.000000 2.445951 0.000000 6 1 0 -2.238821 1.292584 0.000000 7 7 0 0.000000 1.405607 0.000000 8 7 0 1.217292 -0.702804 0.000000 9 7 0 -1.217292 -0.702804 0.000000 10 5 0 1.238103 0.714819 0.000000 11 5 0 -1.238103 0.714819 0.000000 12 5 0 0.000000 -1.429638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3536432 5.3536432 2.6768216 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 199.1092993506 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: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_Borazine_SYM_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=33473238. 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) = -242.678832247 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.025497794 0.000000000 2 1 -0.018307575 0.010569883 0.000000000 3 1 0.022081737 0.012748897 0.000000000 4 1 0.000000000 -0.021139766 0.000000000 5 1 -0.022081737 0.012748897 0.000000000 6 1 0.018307575 0.010569883 0.000000000 7 7 0.023346167 -0.013478916 0.000000000 8 7 -0.023346167 -0.013478916 0.000000000 9 7 0.000000000 0.026957832 0.000000000 10 5 0.000000000 0.001521262 0.000000000 11 5 -0.001317452 -0.000760631 0.000000000 12 5 0.001317452 -0.000760631 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026957832 RMS 0.012335809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025497794 RMS 0.008769568 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22175 0.32683 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.34827 0.42225 Eigenvalues --- 0.42225 0.46452 0.46452 0.46452 0.46934 RFO step: Lambda=-1.64652174D-04 EMin= 2.28667345D-02 Quartic linear search produced a step of 0.59654. Iteration 1 RMS(Cart)= 0.02877146 RMS(Int)= 0.00007126 Iteration 2 RMS(Cart)= 0.00007734 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96596 -0.02550 -0.06679 -0.00936 -0.07615 1.88981 R2 2.18364 0.02114 0.06314 -0.00520 0.05795 2.24158 R3 1.96596 -0.02550 -0.06679 -0.00936 -0.07615 1.88981 R4 2.18364 0.02114 0.06314 -0.00520 0.05795 2.24158 R5 1.96596 -0.02550 -0.06679 -0.00936 -0.07615 1.88981 R6 2.18364 0.02114 0.06314 -0.00520 0.05795 2.24158 R7 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R8 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R9 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R10 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R11 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 R12 2.67921 0.01062 0.02563 -0.00409 0.02154 2.70074 A1 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A2 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A3 2.12375 0.00454 0.01746 0.00103 0.01848 2.14224 A4 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A5 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A6 2.12375 0.00454 0.01746 0.00103 0.01848 2.14224 A7 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A8 2.07972 -0.00227 -0.00873 -0.00051 -0.00924 2.07047 A9 2.12375 0.00454 0.01746 0.00103 0.01848 2.14224 A10 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A11 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A12 2.06504 -0.00454 -0.01746 -0.00103 -0.01848 2.04655 A13 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A14 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A15 2.06504 -0.00454 -0.01746 -0.00103 -0.01848 2.04655 A16 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A17 2.10907 0.00227 0.00873 0.00051 0.00924 2.11832 A18 2.06504 -0.00454 -0.01746 -0.00103 -0.01848 2.04655 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 0.025498 0.000450 NO RMS Force 0.008770 0.000300 NO Maximum Displacement 0.093590 0.001800 NO RMS Displacement 0.028799 0.001200 NO Predicted change in Energy=-5.950841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409071 0.000000 2 1 0 -2.281712 1.317347 0.000000 3 1 0 -2.086317 -1.204536 0.000000 4 1 0 0.000000 -2.634694 0.000000 5 1 0 2.086317 -1.204536 0.000000 6 1 0 2.281712 1.317347 0.000000 7 7 0 1.220253 -0.704513 0.000000 8 7 0 -1.220253 -0.704513 0.000000 9 7 0 0.000000 1.409027 0.000000 10 5 0 0.000000 -1.448500 0.000000 11 5 0 1.254438 0.724250 0.000000 12 5 0 -1.254438 0.724250 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529441 0.000000 3 H 4.172634 2.529441 0.000000 4 H 5.043765 4.563423 2.529441 0.000000 5 H 4.172634 5.043765 4.172634 2.529441 0.000000 6 H 2.529441 4.563423 5.043765 4.563423 2.529441 7 N 3.344163 4.043720 3.344163 2.283553 1.000044 8 N 3.344163 2.283553 1.000044 2.283553 3.344163 9 N 1.000044 2.283553 3.344163 4.043720 3.344163 10 B 3.857571 3.585543 2.100532 1.186194 2.100532 11 B 2.100532 3.585543 3.857571 3.585543 2.100532 12 B 2.100532 1.186194 2.100532 3.585543 3.857571 6 7 8 9 10 6 H 0.000000 7 N 2.283553 0.000000 8 N 4.043720 2.440506 0.000000 9 N 2.283553 2.440506 2.440506 0.000000 10 B 3.585543 1.429172 1.429172 2.857527 0.000000 11 B 1.186194 1.429172 2.857527 1.429172 2.508875 12 B 3.585543 2.857527 1.429172 1.429172 2.508875 11 12 11 B 0.000000 12 B 2.508875 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.086317 -1.204536 0.000000 2 1 0 0.000000 -2.634694 0.000000 3 1 0 2.086317 -1.204536 0.000000 4 1 0 2.281712 1.317347 0.000000 5 1 0 0.000000 2.409071 0.000000 6 1 0 -2.281712 1.317347 0.000000 7 7 0 0.000000 1.409027 0.000000 8 7 0 1.220253 -0.704513 0.000000 9 7 0 -1.220253 -0.704513 0.000000 10 5 0 1.254438 0.724250 0.000000 11 5 0 -1.254438 0.724250 0.000000 12 5 0 0.000000 -1.448500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854020 5.2854020 2.6427010 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 198.1666178866 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= 5.81D-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: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_Borazine_SYM_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=33473238. 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) = -242.684238359 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.008836550 0.000000000 2 1 -0.003753249 0.002166939 0.000000000 3 1 -0.007652677 -0.004418275 0.000000000 4 1 0.000000000 -0.004333878 0.000000000 5 1 0.007652677 -0.004418275 0.000000000 6 1 0.003753249 0.002166939 0.000000000 7 7 -0.007105891 0.004102588 0.000000000 8 7 0.007105891 0.004102588 0.000000000 9 7 0.000000000 -0.008205177 0.000000000 10 5 0.000000000 0.002569352 0.000000000 11 5 -0.002225124 -0.001284676 0.000000000 12 5 0.002225124 -0.001284676 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008836550 RMS 0.003772638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008836550 RMS 0.002356901 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= -5.41D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4769D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21828 0.22000 0.22000 0.29903 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42280 0.42280 Eigenvalues --- 0.43423 0.46107 0.46452 0.46452 0.46452 RFO step: Lambda=-6.83146346D-04 EMin= 2.28667345D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00722657 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88981 0.00884 0.00606 0.01410 0.02016 1.90997 R2 2.24158 0.00433 -0.00461 0.01992 0.01531 2.25690 R3 1.88981 0.00884 0.00606 0.01410 0.02016 1.90997 R4 2.24158 0.00433 -0.00461 0.01992 0.01531 2.25690 R5 1.88981 0.00884 0.00606 0.01410 0.02016 1.90997 R6 2.24158 0.00433 -0.00461 0.01992 0.01531 2.25690 R7 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R8 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R9 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R10 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R11 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 R12 2.70074 0.00121 -0.00171 0.00535 0.00364 2.70438 A1 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A2 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A3 2.14224 0.00027 -0.00147 0.00376 0.00229 2.14453 A4 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A5 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A6 2.14224 0.00027 -0.00147 0.00376 0.00229 2.14453 A7 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A8 2.07047 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A9 2.14224 0.00027 -0.00147 0.00376 0.00229 2.14453 A10 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A11 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A12 2.04655 -0.00027 0.00147 -0.00376 -0.00229 2.04426 A13 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A14 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A15 2.04655 -0.00027 0.00147 -0.00376 -0.00229 2.04426 A16 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A17 2.11832 0.00013 -0.00074 0.00188 0.00115 2.11946 A18 2.04655 -0.00027 0.00147 -0.00376 -0.00229 2.04426 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 0.008837 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.021878 0.001800 NO RMS Displacement 0.007226 0.001200 NO Predicted change in Energy=-3.842592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420649 0.000000 2 1 0 -2.291205 1.322828 0.000000 3 1 0 -2.096343 -1.210324 0.000000 4 1 0 0.000000 -2.645655 0.000000 5 1 0 2.096343 -1.210324 0.000000 6 1 0 2.291205 1.322828 0.000000 7 7 0 1.221041 -0.704968 0.000000 8 7 0 -1.221041 -0.704968 0.000000 9 7 0 0.000000 1.409937 0.000000 10 5 0 0.000000 -1.451357 0.000000 11 5 0 1.256912 0.725679 0.000000 12 5 0 -1.256912 0.725679 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540636 0.000000 3 H 4.192686 2.540636 0.000000 4 H 5.066304 4.582409 2.540636 0.000000 5 H 4.192686 5.066304 4.192686 2.540636 0.000000 6 H 2.540636 4.582409 5.066304 4.582409 2.540636 7 N 3.355655 4.055592 3.355655 2.292860 1.010712 8 N 3.355655 2.292860 1.010712 2.292860 3.355655 9 N 1.010712 2.292860 3.355655 4.055592 3.355655 10 B 3.872006 3.598016 2.110154 1.194298 2.110154 11 B 2.110154 3.598016 3.872006 3.598016 2.110154 12 B 2.110154 1.194298 2.110154 3.598016 3.872006 6 7 8 9 10 6 H 0.000000 7 N 2.292860 0.000000 8 N 4.055592 2.442082 0.000000 9 N 2.292860 2.442082 2.442082 0.000000 10 B 3.598016 1.431097 1.431097 2.861294 0.000000 11 B 1.194298 1.431097 2.861294 1.431097 2.513825 12 B 3.598016 2.861294 1.431097 1.431097 2.513825 11 12 11 B 0.000000 12 B 2.513825 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.096343 -1.210324 0.000000 2 1 0 0.000000 -2.645655 0.000000 3 1 0 2.096343 -1.210324 0.000000 4 1 0 2.291205 1.322828 0.000000 5 1 0 0.000000 2.420649 0.000000 6 1 0 -2.291205 1.322828 0.000000 7 7 0 0.000000 1.409937 0.000000 8 7 0 1.221041 -0.704968 0.000000 9 7 0 -1.221041 -0.704968 0.000000 10 5 0 1.256912 0.725679 0.000000 11 5 0 -1.256912 0.725679 0.000000 12 5 0 0.000000 -1.451357 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654273 5.2654273 2.6327137 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 197.6840724716 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: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_Borazine_SYM_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=33473238. 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) = -242.684594550 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000894596 0.000000000 2 1 -0.000321832 0.000185810 0.000000000 3 1 0.000774742 0.000447298 0.000000000 4 1 0.000000000 -0.000371620 0.000000000 5 1 -0.000774742 0.000447298 0.000000000 6 1 0.000321832 0.000185810 0.000000000 7 7 0.000397546 -0.000229523 0.000000000 8 7 -0.000397546 -0.000229523 0.000000000 9 7 0.000000000 0.000459047 0.000000000 10 5 0.000000000 0.000723410 0.000000000 11 5 -0.000626492 -0.000361705 0.000000000 12 5 0.000626492 -0.000361705 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894596 RMS 0.000373324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894596 RMS 0.000263526 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= -3.56D-04 DEPred=-3.84D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2111D-01 1.3581D-01 Trust test= 9.27D-01 RLast= 4.53D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21594 0.22000 0.22000 0.27734 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42289 0.42289 Eigenvalues --- 0.46326 0.46452 0.46452 0.46452 0.49208 RFO step: Lambda=-5.52354136D-06 EMin= 2.28667345D-02 Quartic linear search produced a step of -0.05708. Iteration 1 RMS(Cart)= 0.00069539 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R2 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 R5 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R6 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25809 R7 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R8 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R9 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R10 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R11 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R12 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 A1 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A2 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A3 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A4 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A5 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A6 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A7 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A8 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A9 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A10 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A11 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A12 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A13 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A14 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A15 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A16 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A17 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A18 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 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 0.000895 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.002683 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.037878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419229 0.000000 2 1 0 -2.291417 1.322950 0.000000 3 1 0 -2.095113 -1.209614 0.000000 4 1 0 0.000000 -2.645900 0.000000 5 1 0 2.095113 -1.209614 0.000000 6 1 0 2.291417 1.322950 0.000000 7 7 0 1.220644 -0.704739 0.000000 8 7 0 -1.220644 -0.704739 0.000000 9 7 0 0.000000 1.409478 0.000000 10 5 0 0.000000 -1.450969 0.000000 11 5 0 1.256576 0.725484 0.000000 12 5 0 -1.256576 0.725484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190227 2.540161 0.000000 4 H 5.065129 4.582833 2.540161 0.000000 5 H 4.190227 5.065129 4.190227 2.540161 0.000000 6 H 2.540161 4.582833 5.065129 4.582833 2.540161 7 N 3.353975 4.055378 3.353975 2.293050 1.009750 8 N 3.353975 2.293050 1.009750 2.293050 3.353975 9 N 1.009750 2.293050 3.353975 4.055378 3.353975 10 B 3.870197 3.597946 2.108969 1.194931 2.108969 11 B 2.108969 3.597946 3.870197 3.597946 2.108969 12 B 2.108969 1.194931 2.108969 3.597946 3.870197 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055378 2.441288 0.000000 9 N 2.293050 2.441288 2.441288 0.000000 10 B 3.597946 1.430675 1.430675 2.860447 0.000000 11 B 1.194931 1.430675 2.860447 1.430675 2.513151 12 B 3.597946 2.860447 1.430675 1.430675 2.513151 11 12 11 B 0.000000 12 B 2.513151 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095113 -1.209614 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095113 -1.209614 0.000000 4 1 0 2.291417 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291417 1.322950 0.000000 7 7 0 0.000000 1.409478 0.000000 8 7 0 1.220644 -0.704739 0.000000 9 7 0 -1.220644 -0.704739 0.000000 10 5 0 1.256576 0.725484 0.000000 11 5 0 -1.256576 0.725484 0.000000 12 5 0 0.000000 -1.450969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684025 5.2684025 2.6342013 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 197.7426826158 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: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_Borazine_SYM_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?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=33473238. 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) = -242.684599010 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000033529 0.000000000 2 1 -0.000073903 0.000042668 0.000000000 3 1 0.000029037 0.000016765 0.000000000 4 1 0.000000000 -0.000085335 0.000000000 5 1 -0.000029037 0.000016765 0.000000000 6 1 0.000073903 0.000042668 0.000000000 7 7 0.000013150 -0.000007592 0.000000000 8 7 -0.000013150 -0.000007592 0.000000000 9 7 0.000000000 0.000015184 0.000000000 10 5 0.000000000 0.000201853 0.000000000 11 5 -0.000174810 -0.000100926 0.000000000 12 5 0.000174810 -0.000100926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201853 RMS 0.000064149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085335 RMS 0.000032843 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.46D-06 DEPred=-4.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2111D-01 1.2768D-02 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21789 0.22000 0.22000 0.25881 0.33727 Eigenvalues --- 0.33727 0.33735 0.33735 0.42287 0.42287 Eigenvalues --- 0.43439 0.46452 0.46452 0.46452 0.49711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03193719D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10838 -0.10838 Iteration 1 RMS(Cart)= 0.00007474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R2 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R4 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R6 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R7 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 A1 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A2 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A3 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A4 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A5 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A6 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A7 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A8 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A9 2.14463 -0.00002 0.00001 -0.00013 -0.00012 2.14451 A10 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A11 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A12 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A13 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A14 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A15 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 A16 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A17 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11946 A18 2.04416 0.00002 -0.00001 0.00013 0.00012 2.04428 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 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.310134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0098 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0098 -DE/DX = 0.0 ! ! R4 R(4,10) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0098 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 118.5609 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5609 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8783 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5609 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5609 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8783 -DE/DX = 0.0 ! ! A7 A(1,9,11) 118.5609 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5609 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8783 -DE/DX = 0.0 ! ! A10 A(4,10,7) 121.4391 -DE/DX = 0.0 ! ! A11 A(4,10,8) 121.4391 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1217 -DE/DX = 0.0 ! ! A13 A(6,11,7) 121.4391 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4391 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1217 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4391 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4391 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1217 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) 0.0 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419229 0.000000 2 1 0 -2.291417 1.322950 0.000000 3 1 0 -2.095113 -1.209614 0.000000 4 1 0 0.000000 -2.645900 0.000000 5 1 0 2.095113 -1.209614 0.000000 6 1 0 2.291417 1.322950 0.000000 7 7 0 1.220644 -0.704739 0.000000 8 7 0 -1.220644 -0.704739 0.000000 9 7 0 0.000000 1.409478 0.000000 10 5 0 0.000000 -1.450969 0.000000 11 5 0 1.256576 0.725484 0.000000 12 5 0 -1.256576 0.725484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190227 2.540161 0.000000 4 H 5.065129 4.582833 2.540161 0.000000 5 H 4.190227 5.065129 4.190227 2.540161 0.000000 6 H 2.540161 4.582833 5.065129 4.582833 2.540161 7 N 3.353975 4.055378 3.353975 2.293050 1.009750 8 N 3.353975 2.293050 1.009750 2.293050 3.353975 9 N 1.009750 2.293050 3.353975 4.055378 3.353975 10 B 3.870197 3.597946 2.108969 1.194931 2.108969 11 B 2.108969 3.597946 3.870197 3.597946 2.108969 12 B 2.108969 1.194931 2.108969 3.597946 3.870197 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055378 2.441288 0.000000 9 N 2.293050 2.441288 2.441288 0.000000 10 B 3.597946 1.430675 1.430675 2.860447 0.000000 11 B 1.194931 1.430675 2.860447 1.430675 2.513151 12 B 3.597946 2.860447 1.430675 1.430675 2.513151 11 12 11 B 0.000000 12 B 2.513151 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095113 -1.209614 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095113 -1.209614 0.000000 4 1 0 2.291417 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291417 1.322950 0.000000 7 7 0 0.000000 1.409478 0.000000 8 7 0 1.220644 -0.704739 0.000000 9 7 0 -1.220644 -0.704739 0.000000 10 5 0 1.256576 0.725484 0.000000 11 5 0 -1.256576 0.725484 0.000000 12 5 0 0.000000 -1.450969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684025 5.2684025 2.6342013 ********************************************************************** 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 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28696 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84794 1.84794 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779576 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455297 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779576 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455297 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 N 0.002242 -0.000062 0.002242 -0.037325 0.356185 -0.037325 8 N 0.002242 -0.037325 0.356185 -0.037325 0.002242 -0.000062 9 N 0.356185 -0.037325 0.002242 -0.000062 0.002242 -0.037325 10 B 0.000832 0.002907 -0.030043 0.383124 -0.030043 0.002907 11 B -0.030043 0.002907 0.000832 0.002907 -0.030043 0.383124 12 B -0.030043 0.383124 -0.030043 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356185 0.000832 -0.030043 -0.030043 2 H -0.000062 -0.037325 -0.037325 0.002907 0.002907 0.383124 3 H 0.002242 0.356185 0.002242 -0.030043 0.000832 -0.030043 4 H -0.037325 -0.037325 -0.000062 0.383124 0.002907 0.002907 5 H 0.356185 0.002242 0.002242 -0.030043 -0.030043 0.000832 6 H -0.037325 -0.000062 -0.037325 0.002907 0.383124 0.002907 7 N 6.335060 -0.026640 -0.026640 0.460177 0.460177 -0.017040 8 N -0.026640 6.335060 -0.026640 0.460177 -0.017040 0.460177 9 N -0.026640 -0.026640 6.335060 -0.017040 0.460177 0.460177 10 B 0.460177 0.460177 -0.017040 3.477662 -0.009026 -0.009026 11 B 0.460177 -0.017040 0.460177 -0.009026 3.477662 -0.009026 12 B -0.017040 0.460177 0.460177 -0.009026 -0.009026 3.477662 Mulliken charges: 1 1 H 0.250384 2 H -0.086724 3 H 0.250384 4 H -0.086724 5 H 0.250384 6 H -0.086724 7 N -0.471051 8 N -0.471051 9 N -0.471051 10 B 0.307391 11 B 0.307391 12 B 0.307391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220667 8 N -0.220667 9 N -0.220667 10 B 0.220667 11 B 0.220667 12 B 0.220667 Electronic spatial extent (au): = 476.2636 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= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3915 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3915 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8715 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7559 YYZZ= -61.7559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426826158D+02 E-N=-9.594875732490D+02 KE= 2.403795301136D+02 Symmetry A1 KE= 1.512549380203D+02 Symmetry A2 KE= 2.950880579839D+00 Symmetry B1 KE= 8.093661513212D+01 Symmetry B2 KE= 5.237096381333D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JR1416|10 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Borazine Optimization||0,1|H,0.0000000006,2.419228547,0.|H,-2 .2914165982,1.3229499922,0.|H,-2.0951133781,-1.2096142705,0.|H,-0.0000 000006,-2.6458999783,0.|H,2.0951133775,-1.2096142715,0.|H,2.2914165988 ,1.3229499911,0.|N,1.220644123,-0.7047392117,0.|N,-1.2206441234,-0.704 7392112,0.|N,0.0000000003,1.4094784279,0.|B,-0.0000000003,-1.450968523 3,0.|B,1.2565756029,0.7254842639,0.|B,-1.2565756026,0.7254842645,0.||V ersion=EM64W-G09RevD.01|HF=-242.684599|RMSD=6.684e-009|RMSF=6.415e-005 |Dipole=0.,0.,0.|Quadrupole=0.8868709,0.8868709,-1.7737418,0.,0.,0.|PG =D03H [3C2(H1B1.N1H1)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:18:53 2018.