Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- As sociation Energies\nh3bh3Opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.33187 -0.63176 0. H -2.33185 0.88145 0.87365 H -3.75852 0.37706 0. H -2.53343 2.11125 -1.25838 H -1.10518 1.10469 -1.25643 H -2.53026 0.59748 -2.13106 B -2.68852 0.37705 0. N -2.17518 1.10301 -1.2574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4713 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.8889 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.1111 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.8889 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.1111 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.8889 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.8889 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.8889 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.8889 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.331870 -0.631761 0.000000 2 1 0 -2.331852 0.881447 0.873652 3 1 0 -3.758525 0.377062 0.000000 4 1 0 -2.533433 2.111249 -1.258384 5 1 0 -1.105184 1.104687 -1.256427 6 1 0 -2.530257 0.597479 -2.131055 7 5 0 -2.688525 0.377049 0.000000 8 7 0 -2.175182 1.103005 -1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747303 1.747303 0.000000 4 H 3.024609 2.469539 2.468154 0.000000 5 H 2.469538 2.468154 3.024609 1.747303 0.000000 6 H 2.468154 3.024610 2.469539 1.747303 1.747303 7 B 1.070000 1.070000 1.070000 2.148263 2.148263 8 N 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 B 2.148263 0.000000 8 N 1.070000 1.540000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.938591 -0.369778 -1.212222 2 1 0 0.149059 0.997733 -1.212222 3 1 0 0.789532 -0.627955 -1.212222 4 1 0 0.939307 0.367957 1.041111 5 1 0 -0.788313 0.629485 1.041111 6 1 0 -0.150993 -0.997442 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231590 19.8877547 19.8877547 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3267007637 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 4.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.1815789081 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22698 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49302 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00145 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08957 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736469 -0.016947 -0.016947 0.005235 -0.002682 -0.002710 2 H -0.016947 0.736469 -0.016947 -0.002682 -0.002710 0.005235 3 H -0.016947 -0.016947 0.736469 -0.002710 0.005235 -0.002682 4 H 0.005235 -0.002682 -0.002710 0.435374 -0.021025 -0.021025 5 H -0.002682 -0.002710 0.005235 -0.021025 0.435374 -0.021025 6 H -0.002710 0.005235 -0.002682 -0.021025 -0.021025 0.435374 7 B 0.427828 0.427828 0.427828 -0.029716 -0.029716 -0.029716 8 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 7 8 1 H 0.427828 -0.029759 2 H 0.427828 -0.029759 3 H 0.427828 -0.029759 4 H -0.029716 0.332811 5 H -0.029716 0.332811 6 H -0.029716 0.332811 7 B 3.628125 0.235405 8 N 0.235405 6.407333 Mulliken charges: 1 1 H -0.100485 2 H -0.100485 3 H -0.100485 4 H 0.303738 5 H 0.303738 6 H 0.303738 7 B -0.057865 8 N -0.551894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.359321 8 N 0.359321 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7621 YYY= -1.5800 ZZZ= 14.8890 XYY= -0.7621 XXY= 1.5800 XXZ= 7.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3623 YYYY= -29.3623 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.4675 YYYX= 0.0000 YYYZ= -0.9615 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2496 YYZZ= -20.2496 XXYZ= 0.9615 YYXZ= -0.4675 ZZXY= 0.0000 N-N= 4.232670076367D+01 E-N=-2.770792057239D+02 KE= 8.271475066528D+01 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 0.032478114 -0.081656712 -0.005872168 2 1 0.032462219 0.045925686 0.067780111 3 1 -0.087812556 0.003385247 -0.005883153 4 1 0.015629797 -0.033808680 -0.005850912 5 1 -0.037084925 0.003334055 -0.005927753 6 1 0.015504829 0.022059854 0.026353706 7 5 0.010288995 0.014550712 -0.025202963 8 7 0.018533526 0.026209838 -0.045396869 ------------------------------------------------------------------- Cartesian Forces: Max 0.087812556 RMS 0.036274476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087812680 RMS 0.032321030 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83677855D-02 EMin= 3.69149247D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06241186 RMS(Int)= 0.00097798 Iteration 2 RMS(Cart)= 0.00138382 RMS(Int)= 0.00017421 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017420 ClnCor: largest displacement from symmetrization is 1.55D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R2 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R3 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R4 2.02201 -0.03709 0.00000 -0.06261 -0.06260 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06260 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06260 1.95940 R7 2.91018 0.03775 0.00000 0.07943 0.07943 2.98961 A1 1.91063 0.00686 0.00000 0.02235 0.02207 1.93270 A2 1.91063 0.00686 0.00000 0.02235 0.02207 1.93270 A3 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 A4 1.91063 0.00686 0.00000 0.02235 0.02207 1.93270 A5 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 A6 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 A7 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88799 A8 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88799 A9 1.91063 0.00688 0.00000 0.02240 0.02214 1.93277 A10 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88799 A11 1.91063 0.00688 0.00000 0.02240 0.02214 1.93277 A12 1.91063 0.00688 0.00000 0.02240 0.02214 1.93277 D1 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D2 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D3 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D4 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D5 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D6 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D7 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D8 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D9 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 Item Value Threshold Converged? Maximum Force 0.087813 0.000450 NO RMS Force 0.032321 0.000300 NO Maximum Displacement 0.163038 0.001800 NO RMS Displacement 0.062098 0.001200 NO Predicted change in Energy=-3.501836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301678 -0.712596 -0.002584 2 1 0 -2.301700 0.924133 0.942364 3 1 0 -3.844800 0.378540 -0.002610 4 1 0 -2.505518 2.091954 -1.292626 5 1 0 -1.132680 1.124398 -1.290772 6 1 0 -2.502507 0.636898 -2.131466 7 5 0 -2.696649 0.365560 0.019900 8 7 0 -2.169296 1.111330 -1.271824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889922 0.000000 3 H 1.889922 1.889922 0.000000 4 H 3.093745 2.529926 2.528558 0.000000 5 H 2.529926 2.528558 3.093745 1.679539 0.000000 6 H 2.528558 3.093745 2.529926 1.679539 1.679539 7 B 1.148446 1.148446 1.148446 2.177083 2.177083 8 N 2.226027 2.226027 2.226027 1.036871 1.036871 6 7 8 6 H 0.000000 7 B 2.177083 0.000000 8 N 1.036871 1.582031 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.100154 -1.086541 -1.238623 2 1 0 -0.890895 0.630007 -1.238623 3 1 0 0.991049 0.456534 -1.238623 4 1 0 0.090829 0.965419 1.068809 5 1 0 -0.881491 -0.404049 1.068809 6 1 0 0.790663 -0.561369 1.068809 7 5 0 0.000000 0.000000 -0.880398 8 7 0 0.000000 0.000000 0.701633 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4423755 18.9025665 18.9025665 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5283217490 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 6.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.851581 0.000000 0.000000 -0.524223 Ang= -63.23 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2161205251 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0083 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 0.013269344 -0.029254586 -0.004755997 2 1 0.013250847 0.018759249 0.022957233 3 1 -0.032004817 0.002739605 -0.004767395 4 1 0.005782200 -0.013157374 -0.001772732 5 1 -0.014332145 0.001002569 -0.001809515 6 1 0.005722542 0.008156154 0.010508003 7 5 -0.001285907 -0.001818666 0.003150020 8 7 0.009597937 0.013573050 -0.023509617 ------------------------------------------------------------------- Cartesian Forces: Max 0.032004817 RMS 0.013899343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032121029 RMS 0.012421433 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27659 0.37128 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38487 RFO step: Lambda=-1.65051002D-03 EMin= 3.69149227D-03 Quartic linear search produced a step of 0.80898. Iteration 1 RMS(Cart)= 0.05503320 RMS(Int)= 0.00232180 Iteration 2 RMS(Cart)= 0.00288924 RMS(Int)= 0.00097284 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00097281 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097281 ClnCor: largest displacement from symmetrization is 9.75D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03212 0.11992 -0.00655 0.11337 2.28362 R2 2.17025 0.03212 0.11992 -0.00655 0.11337 2.28362 R3 2.17025 0.03212 0.11992 -0.00655 0.11337 2.28362 R4 1.95940 -0.01428 -0.05065 -0.00070 -0.05135 1.90805 R5 1.95940 -0.01428 -0.05065 -0.00070 -0.05135 1.90805 R6 1.95940 -0.01428 -0.05065 -0.00070 -0.05135 1.90805 R7 2.98961 0.02031 0.06425 0.04072 0.10497 3.09458 A1 1.93270 0.00517 0.01785 0.03338 0.04897 1.98167 A2 1.93270 0.00517 0.01785 0.03338 0.04897 1.98167 A3 1.88801 -0.00544 -0.01830 -0.03512 -0.05527 1.83274 A4 1.93270 0.00517 0.01785 0.03338 0.04897 1.98167 A5 1.88801 -0.00544 -0.01830 -0.03511 -0.05527 1.83274 A6 1.88801 -0.00544 -0.01830 -0.03511 -0.05527 1.83274 A7 1.88799 -0.00233 -0.01832 -0.00037 -0.01903 1.86896 A8 1.88799 -0.00233 -0.01832 -0.00037 -0.01903 1.86896 A9 1.93277 0.00223 0.01791 0.00035 0.01790 1.95066 A10 1.88799 -0.00233 -0.01832 -0.00037 -0.01903 1.86896 A11 1.93277 0.00223 0.01791 0.00036 0.01790 1.95066 A12 1.93277 0.00223 0.01791 0.00036 0.01790 1.95066 D1 3.13970 0.00001 0.00004 0.00207 0.00211 -3.14137 D2 -1.04909 0.00001 0.00004 0.00207 0.00211 -1.04697 D3 1.04531 0.00001 0.00004 0.00207 0.00211 1.04742 D4 -1.04909 0.00001 0.00004 0.00207 0.00211 -1.04697 D5 1.04531 0.00001 0.00004 0.00207 0.00211 1.04742 D6 3.13970 0.00001 0.00004 0.00207 0.00211 -3.14137 D7 1.04531 0.00001 0.00004 0.00207 0.00211 1.04742 D8 3.13970 0.00001 0.00004 0.00207 0.00211 -3.14137 D9 -1.04909 0.00001 0.00004 0.00207 0.00211 -1.04697 Item Value Threshold Converged? Maximum Force 0.032121 0.000450 NO RMS Force 0.012421 0.000300 NO Maximum Displacement 0.136896 0.001800 NO RMS Displacement 0.054707 0.001200 NO Predicted change in Energy=-6.138015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.265704 -0.776714 -0.022255 2 1 0 -2.267403 0.974414 0.988056 3 1 0 -3.917243 0.389305 -0.023309 4 1 0 -2.484357 2.072884 -1.313738 5 1 0 -1.157713 1.135884 -1.313100 6 1 0 -2.483334 0.666121 -2.125507 7 5 0 -2.712470 0.343185 0.058654 8 7 0 -2.166601 1.115141 -1.278425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021678 0.000000 3 H 2.021678 2.021678 0.000000 4 H 3.136231 2.559680 2.559845 0.000000 5 H 2.559680 2.559845 3.136231 1.624178 0.000000 6 H 2.559845 3.136231 2.559680 1.624178 1.624178 7 B 1.208438 1.208438 1.208438 2.219764 2.219764 8 N 2.273081 2.273081 2.273081 1.009697 1.009697 6 7 8 6 H 0.000000 7 B 2.219764 0.000000 8 N 1.009697 1.637580 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108158 -1.162194 -1.232944 2 1 0 -0.952411 0.674765 -1.232944 3 1 0 1.060569 0.487430 -1.232944 4 1 0 0.086684 0.933704 1.091963 5 1 0 -0.851954 -0.391782 1.091963 6 1 0 0.765270 -0.541923 1.091963 7 5 0 0.000000 0.000000 -0.920010 8 7 0 0.000000 0.000000 0.717570 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5643022 17.9782053 17.9782053 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8586231893 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Opt.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) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2242418522 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0095 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 0.000307087 -0.000837029 -0.000013727 2 1 0.000303424 0.000432994 0.000718249 3 1 -0.000891612 0.000006817 -0.000015870 4 1 -0.003408586 0.007798079 0.001059690 5 1 0.008488366 -0.000610505 0.001061875 6 1 -0.003405060 -0.004819365 -0.006223711 7 5 -0.001896278 -0.002681999 0.004645016 8 7 0.000502659 0.000711008 -0.001231523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008488366 RMS 0.003276718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008432709 RMS 0.003109402 Search for a local minimum. Step number 3 out of a maximum of 38 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= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2668D-01 Trust test= 1.32D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06614 0.06614 Eigenvalues --- 0.14720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16194 0.23384 0.34133 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42299 RFO step: Lambda=-7.36745239D-04 EMin= 3.69148486D-03 Quartic linear search produced a step of -0.02987. Iteration 1 RMS(Cart)= 0.00987617 RMS(Int)= 0.00006157 Iteration 2 RMS(Cart)= 0.00005593 RMS(Int)= 0.00002988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002988 ClnCor: largest displacement from symmetrization is 2.39D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28362 0.00089 -0.00339 0.01018 0.00679 2.29041 R2 2.28362 0.00089 -0.00339 0.01018 0.00679 2.29041 R3 2.28362 0.00089 -0.00339 0.01018 0.00679 2.29041 R4 1.90805 0.00843 0.00153 0.01839 0.01992 1.92797 R5 1.90805 0.00843 0.00153 0.01839 0.01992 1.92797 R6 1.90805 0.00843 0.00153 0.01839 0.01992 1.92797 R7 3.09458 0.00653 -0.00314 0.02817 0.02504 3.11962 A1 1.98167 -0.00006 -0.00146 0.00200 0.00061 1.98228 A2 1.98167 -0.00006 -0.00146 0.00200 0.00061 1.98228 A3 1.83274 0.00007 0.00165 -0.00245 -0.00074 1.83200 A4 1.98167 -0.00006 -0.00146 0.00200 0.00061 1.98228 A5 1.83274 0.00007 0.00165 -0.00245 -0.00074 1.83200 A6 1.83274 0.00007 0.00165 -0.00245 -0.00074 1.83200 A7 1.86896 0.00149 0.00057 0.00762 0.00817 1.87713 A8 1.86896 0.00149 0.00057 0.00762 0.00817 1.87713 A9 1.95066 -0.00138 -0.00053 -0.00705 -0.00761 1.94305 A10 1.86896 0.00149 0.00057 0.00762 0.00817 1.87713 A11 1.95066 -0.00138 -0.00053 -0.00705 -0.00761 1.94305 A12 1.95066 -0.00138 -0.00053 -0.00705 -0.00761 1.94305 D1 -3.14137 0.00000 -0.00006 0.00022 0.00016 -3.14121 D2 -1.04697 0.00000 -0.00006 0.00022 0.00016 -1.04682 D3 1.04742 0.00000 -0.00006 0.00022 0.00016 1.04758 D4 -1.04697 0.00000 -0.00006 0.00022 0.00016 -1.04682 D5 1.04742 0.00000 -0.00006 0.00022 0.00016 1.04758 D6 -3.14137 0.00000 -0.00006 0.00022 0.00016 -3.14121 D7 1.04742 0.00000 -0.00006 0.00022 0.00016 1.04758 D8 -3.14137 0.00000 -0.00006 0.00022 0.00016 -3.14121 D9 -1.04697 0.00000 -0.00006 0.00022 0.00016 -1.04682 Item Value Threshold Converged? Maximum Force 0.008433 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.025404 0.001800 NO RMS Displacement 0.009862 0.001200 NO Predicted change in Energy=-3.777743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.265704 -0.782335 -0.018860 2 1 0 -2.267526 0.974371 0.994621 3 1 0 -3.922542 0.387302 -0.019990 4 1 0 -2.488724 2.085599 -1.313786 5 1 0 -1.144270 1.135865 -1.313229 6 1 0 -2.487833 0.659898 -2.136543 7 5 0 -2.714257 0.340659 0.063030 8 7 0 -2.163971 1.118860 -1.284867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028094 0.000000 3 H 2.028094 2.028094 0.000000 4 H 3.154618 2.571477 2.571761 0.000000 5 H 2.571477 2.571761 3.154618 1.646072 0.000000 6 H 2.571761 3.154618 2.571477 1.646072 1.646072 7 B 1.212032 1.212032 1.212032 2.234123 2.234123 8 N 2.286408 2.286408 2.286408 1.020238 1.020238 6 7 8 6 H 0.000000 7 B 2.234123 0.000000 8 N 1.020238 1.650830 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108573 -1.165876 -1.239804 2 1 0 -0.955392 0.676965 -1.239804 3 1 0 1.063965 0.488911 -1.239804 4 1 0 0.087763 0.946299 1.095102 5 1 0 -0.863400 -0.397144 1.095102 6 1 0 0.775637 -0.549155 1.095102 7 5 0 0.000000 0.000000 -0.926808 8 7 0 0.000000 0.000000 0.724021 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4978719 17.7323155 17.7323155 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5590318138 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Opt.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) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246202120 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0104 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 -0.000186688 0.000772258 -0.000140481 2 1 -0.000187103 -0.000264168 -0.000738810 3 1 0.000790238 0.000081121 -0.000140643 4 1 0.000181257 -0.001113934 0.000354151 5 1 -0.001110584 -0.000206371 0.000350615 6 1 0.000175563 0.000254239 0.001141545 7 5 -0.001435216 -0.002029974 0.003515664 8 7 0.001772534 0.002506829 -0.004342041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342041 RMS 0.001485611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003056527 RMS 0.000758740 Search for a local minimum. Step number 4 out of a maximum of 38 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= -3.78D-04 DEPred=-3.78D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.3903D+00 1.4488D-01 Trust test= 1.00D+00 RLast= 4.83D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13618 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20743 0.35572 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50031 RFO step: Lambda=-5.97452250D-05 EMin= 3.69148209D-03 Quartic linear search produced a step of 0.01549. Iteration 1 RMS(Cart)= 0.00210734 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 2.17D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29041 -0.00078 0.00011 -0.00041 -0.00030 2.29011 R2 2.29041 -0.00077 0.00011 -0.00041 -0.00030 2.29011 R3 2.29041 -0.00078 0.00011 -0.00041 -0.00030 2.29011 R4 1.92797 -0.00112 0.00031 -0.00205 -0.00174 1.92623 R5 1.92797 -0.00112 0.00031 -0.00205 -0.00174 1.92623 R6 1.92797 -0.00112 0.00031 -0.00205 -0.00174 1.92623 R7 3.11962 0.00306 0.00039 0.01393 0.01432 3.13393 A1 1.98228 0.00025 0.00001 0.00202 0.00203 1.98431 A2 1.98228 0.00025 0.00001 0.00202 0.00203 1.98431 A3 1.83200 -0.00031 -0.00001 -0.00248 -0.00249 1.82950 A4 1.98228 0.00025 0.00001 0.00202 0.00203 1.98431 A5 1.83200 -0.00031 -0.00001 -0.00248 -0.00249 1.82950 A6 1.83200 -0.00031 -0.00001 -0.00248 -0.00249 1.82950 A7 1.87713 0.00036 0.00013 0.00270 0.00283 1.87996 A8 1.87713 0.00036 0.00013 0.00271 0.00283 1.87996 A9 1.94305 -0.00033 -0.00012 -0.00254 -0.00266 1.94039 A10 1.87713 0.00036 0.00013 0.00271 0.00283 1.87996 A11 1.94305 -0.00033 -0.00012 -0.00254 -0.00266 1.94039 A12 1.94305 -0.00033 -0.00012 -0.00254 -0.00266 1.94039 D1 -3.14121 0.00000 0.00000 0.00038 0.00038 -3.14083 D2 -1.04682 0.00000 0.00000 0.00038 0.00038 -1.04644 D3 1.04758 0.00000 0.00000 0.00038 0.00038 1.04796 D4 -1.04682 0.00000 0.00000 0.00038 0.00038 -1.04644 D5 1.04758 0.00000 0.00000 0.00038 0.00038 1.04796 D6 -3.14121 0.00000 0.00000 0.00038 0.00038 -3.14083 D7 1.04758 0.00000 0.00000 0.00038 0.00038 1.04796 D8 -3.14121 0.00000 0.00000 0.00038 0.00038 -3.14083 D9 -1.04682 0.00000 0.00000 0.00038 0.00038 -1.04644 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.002106 0.001200 NO Predicted change in Energy=-2.991065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.265554 -0.783209 -0.018244 2 1 0 -2.267667 0.974481 0.995686 3 1 0 -3.923416 0.386843 -0.019552 4 1 0 -2.488307 2.086184 -1.314367 5 1 0 -1.143857 1.136075 -1.314029 6 1 0 -2.487773 0.660362 -2.137340 7 5 0 -2.715532 0.338856 0.066154 8 7 0 -2.162721 1.120629 -1.287930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029170 0.000000 3 H 2.029170 2.029170 0.000000 4 H 3.156417 2.573113 2.573683 0.000000 5 H 2.573113 2.573683 3.156417 1.646285 0.000000 6 H 2.573683 3.156417 2.573113 1.646285 1.646285 7 B 1.211872 1.211872 1.211872 2.238442 2.238442 8 N 2.290693 2.290693 2.290693 1.019315 1.019315 6 7 8 6 H 0.000000 7 B 2.238442 0.000000 8 N 1.019315 1.658406 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108808 -1.166478 -1.241069 2 1 0 -0.955796 0.677470 -1.241069 3 1 0 1.064604 0.489009 -1.241069 4 1 0 0.087557 0.946442 1.095591 5 1 0 -0.863421 -0.397394 1.095591 6 1 0 0.775864 -0.549047 1.095591 7 5 0 0.000000 0.000000 -0.931034 8 7 0 0.000000 0.000000 0.727372 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4432821 17.6273215 17.6273215 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5008713720 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Opt.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) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246659613 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0104 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 -0.000222692 0.000775985 -0.000086395 2 1 -0.000221014 -0.000314333 -0.000715004 3 1 0.000805777 0.000050625 -0.000085301 4 1 0.000080520 -0.000522636 0.000174650 5 1 -0.000519541 -0.000101991 0.000172444 6 1 0.000076962 0.000112524 0.000539728 7 5 -0.000889630 -0.001258420 0.002179267 8 7 0.000889620 0.001258245 -0.002179389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179389 RMS 0.000845476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582965 RMS 0.000449781 Search for a local minimum. Step number 5 out of a maximum of 38 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= -4.57D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.3903D+00 5.1253D-02 Trust test= 1.53D+00 RLast= 1.71D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08541 0.15460 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19418 0.31646 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48699824D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13251 -1.13251 Iteration 1 RMS(Cart)= 0.00227622 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 2.24D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29011 -0.00080 -0.00034 -0.00257 -0.00291 2.28719 R2 2.29011 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R3 2.29011 -0.00080 -0.00034 -0.00257 -0.00291 2.28719 R4 1.92623 -0.00053 -0.00197 0.00027 -0.00171 1.92452 R5 1.92623 -0.00053 -0.00197 0.00027 -0.00171 1.92452 R6 1.92623 -0.00053 -0.00197 0.00027 -0.00171 1.92452 R7 3.13393 0.00158 0.01621 0.00020 0.01641 3.15035 A1 1.98431 0.00018 0.00230 0.00057 0.00285 1.98715 A2 1.98431 0.00018 0.00230 0.00057 0.00285 1.98715 A3 1.82950 -0.00023 -0.00282 -0.00070 -0.00354 1.82597 A4 1.98431 0.00018 0.00230 0.00057 0.00285 1.98715 A5 1.82950 -0.00023 -0.00282 -0.00070 -0.00354 1.82597 A6 1.82950 -0.00023 -0.00282 -0.00070 -0.00354 1.82597 A7 1.87996 0.00018 0.00320 0.00006 0.00325 1.88321 A8 1.87996 0.00018 0.00320 0.00006 0.00325 1.88321 A9 1.94039 -0.00017 -0.00301 -0.00005 -0.00307 1.93732 A10 1.87996 0.00018 0.00320 0.00006 0.00325 1.88321 A11 1.94039 -0.00017 -0.00301 -0.00005 -0.00307 1.93732 A12 1.94039 -0.00017 -0.00301 -0.00005 -0.00307 1.93732 D1 -3.14083 0.00000 0.00043 0.00000 0.00043 -3.14040 D2 -1.04644 0.00000 0.00043 0.00000 0.00043 -1.04601 D3 1.04796 0.00000 0.00043 0.00000 0.00043 1.04839 D4 -1.04644 0.00000 0.00043 0.00000 0.00043 -1.04601 D5 1.04796 0.00000 0.00043 0.00000 0.00043 1.04839 D6 -3.14083 0.00000 0.00043 0.00000 0.00043 -3.14040 D7 1.04796 0.00000 0.00043 0.00000 0.00043 1.04839 D8 -3.14083 0.00000 0.00043 0.00000 0.00043 -3.14040 D9 -1.04644 0.00000 0.00043 0.00000 0.00043 -1.04601 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.007446 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-2.143810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.265678 -0.782954 -0.017789 2 1 0 -2.268117 0.974190 0.995693 3 1 0 -3.923135 0.386465 -0.019297 4 1 0 -2.488036 2.086782 -1.314663 5 1 0 -1.143384 1.136103 -1.314571 6 1 0 -2.487904 0.660603 -2.138005 7 5 0 -2.717141 0.336581 0.070094 8 7 0 -2.161434 1.122449 -1.291082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028474 0.000000 3 H 2.028474 2.028474 0.000000 4 H 3.157009 2.573707 2.574599 0.000000 5 H 2.573707 2.574599 3.157009 1.646778 0.000000 6 H 2.574599 3.157009 2.573707 1.646778 1.646778 7 B 1.210331 1.210331 1.210331 2.243489 2.243489 8 N 2.294058 2.294058 2.294058 1.018412 1.018412 6 7 8 6 H 0.000000 7 B 2.243489 0.000000 8 N 1.018412 1.667093 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108970 -1.166059 -1.241576 2 1 0 -0.955352 0.677400 -1.241576 3 1 0 1.064322 0.488659 -1.241576 4 1 0 0.087338 0.946748 1.095990 5 1 0 -0.863577 -0.397737 1.095990 6 1 0 0.776239 -0.549011 1.095990 7 5 0 0.000000 0.000000 -0.936074 8 7 0 0.000000 0.000000 0.731019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4562263 17.5150631 17.5150631 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4451172897 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Opt.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) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246889623 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0104 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 -0.000077356 0.000221132 -0.000004897 2 1 -0.000074436 -0.000108335 -0.000193757 3 1 0.000234245 0.000004002 -0.000003083 4 1 0.000011768 0.000036827 -0.000038400 5 1 0.000030822 0.000021668 -0.000039424 6 1 0.000010097 0.000015955 -0.000051287 7 5 -0.000116486 -0.000165055 0.000285470 8 7 -0.000018654 -0.000026194 0.000045378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285470 RMS 0.000111608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233045 RMS 0.000082883 Search for a local minimum. Step number 6 out of a maximum of 38 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= -2.30D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.3903D+00 6.2008D-02 Trust test= 1.07D+00 RLast= 2.07D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08284 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19074 0.26636 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.93002853D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36750 -0.71851 0.35101 Iteration 1 RMS(Cart)= 0.00036970 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 2.35D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R2 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R3 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R4 1.92452 0.00003 -0.00002 0.00006 0.00005 1.92457 R5 1.92452 0.00003 -0.00002 0.00006 0.00005 1.92457 R6 1.92452 0.00003 -0.00002 0.00006 0.00005 1.92457 R7 3.15035 0.00010 0.00101 0.00034 0.00135 3.15170 A1 1.98715 0.00003 0.00034 -0.00003 0.00031 1.98746 A2 1.98715 0.00003 0.00034 -0.00003 0.00031 1.98746 A3 1.82597 -0.00003 -0.00042 0.00004 -0.00039 1.82558 A4 1.98715 0.00003 0.00034 -0.00003 0.00031 1.98746 A5 1.82597 -0.00003 -0.00042 0.00004 -0.00039 1.82558 A6 1.82597 -0.00003 -0.00042 0.00003 -0.00039 1.82558 A7 1.88321 -0.00004 0.00020 -0.00037 -0.00016 1.88305 A8 1.88321 -0.00004 0.00020 -0.00037 -0.00016 1.88305 A9 1.93732 0.00004 -0.00020 0.00035 0.00015 1.93747 A10 1.88321 -0.00004 0.00020 -0.00037 -0.00016 1.88305 A11 1.93732 0.00004 -0.00020 0.00035 0.00015 1.93747 A12 1.93732 0.00004 -0.00020 0.00035 0.00015 1.93747 D1 -3.14040 0.00000 0.00002 -0.00003 -0.00001 -3.14041 D2 -1.04601 0.00000 0.00002 -0.00003 -0.00001 -1.04602 D3 1.04839 0.00000 0.00002 -0.00003 -0.00001 1.04838 D4 -1.04601 0.00000 0.00002 -0.00003 -0.00001 -1.04602 D5 1.04839 0.00000 0.00002 -0.00003 -0.00001 1.04838 D6 -3.14040 0.00000 0.00002 -0.00003 -0.00001 -3.14041 D7 1.04839 0.00000 0.00002 -0.00003 -0.00001 1.04838 D8 -3.14040 0.00000 0.00002 -0.00004 -0.00001 -3.14041 D9 -1.04601 0.00000 0.00002 -0.00003 -0.00001 -1.04602 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.041556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6671 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.8555 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8555 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6203 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8555 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6203 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6203 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8998 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8998 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0003 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8998 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0003 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0003 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9318 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9318 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0682 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9318 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0682 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9318 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0682 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9318 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.265678 -0.782954 -0.017789 2 1 0 -2.268117 0.974190 0.995693 3 1 0 -3.923135 0.386465 -0.019297 4 1 0 -2.488036 2.086782 -1.314663 5 1 0 -1.143384 1.136103 -1.314571 6 1 0 -2.487904 0.660603 -2.138005 7 5 0 -2.717141 0.336581 0.070094 8 7 0 -2.161434 1.122449 -1.291082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028474 0.000000 3 H 2.028474 2.028474 0.000000 4 H 3.157009 2.573707 2.574599 0.000000 5 H 2.573707 2.574599 3.157009 1.646778 0.000000 6 H 2.574599 3.157009 2.573707 1.646778 1.646778 7 B 1.210331 1.210331 1.210331 2.243489 2.243489 8 N 2.294058 2.294058 2.294058 1.018412 1.018412 6 7 8 6 H 0.000000 7 B 2.243489 0.000000 8 N 1.018412 1.667093 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108970 -1.166059 -1.241576 2 1 0 -0.955352 0.677400 -1.241576 3 1 0 1.064322 0.488659 -1.241576 4 1 0 0.087338 0.946748 1.095990 5 1 0 -0.863577 -0.397737 1.095990 6 1 0 0.776239 -0.549011 1.095990 7 5 0 0.000000 0.000000 -0.936074 8 7 0 0.000000 0.000000 0.731019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4562263 17.5150631 17.5150631 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41346 -6.67466 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45512 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78881 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99938 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66112 1.76057 1.76057 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18090 2.18090 2.27053 2.27053 2.29472 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44818 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72392 2.90691 2.90691 3.03973 3.16389 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766824 -0.020020 -0.020020 0.003408 -0.001450 -0.001440 2 H -0.020020 0.766824 -0.020020 -0.001450 -0.001440 0.003408 3 H -0.020020 -0.020020 0.766824 -0.001440 0.003408 -0.001450 4 H 0.003408 -0.001450 -0.001440 0.418823 -0.021341 -0.021341 5 H -0.001450 -0.001440 0.003408 -0.021341 0.418823 -0.021341 6 H -0.001440 0.003408 -0.001450 -0.021341 -0.021341 0.418823 7 B 0.417308 0.417308 0.417308 -0.017583 -0.017583 -0.017583 8 N -0.027581 -0.027581 -0.027581 0.338570 0.338570 0.338570 7 8 1 H 0.417308 -0.027581 2 H 0.417308 -0.027581 3 H 0.417308 -0.027581 4 H -0.017583 0.338570 5 H -0.017583 0.338570 6 H -0.017583 0.338570 7 B 3.582404 0.183193 8 N 0.183193 6.475046 Mulliken charges: 1 1 H -0.117029 2 H -0.117029 3 H -0.117029 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035228 8 N -0.591207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315858 8 N 0.315858 Electronic spatial extent (au): = 117.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5665 Tot= 5.5665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4358 YYY= 1.5324 ZZZ= 18.3890 XYY= 0.4358 XXY= -1.5324 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6674 XXXY= 0.0000 XXXZ= -0.2119 YYYX= 0.0000 YYYZ= 0.7541 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5155 YYZZ= -23.5155 XXYZ= -0.7541 YYXZ= 0.2119 ZZXY= 0.0000 N-N= 4.044511728968D+01 E-N=-2.729762459084D+02 KE= 8.236711135323D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|RJ1011|27 -Feb-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Requ ired||0,1|H,-2.2656777144,-0.7829538364,-0.0177892629|H,-2.2681173628, 0.9741900269,0.9956925281|H,-3.9231345423,0.3864650106,-0.0192967769|H ,-2.4880358611,2.086781594,-1.314662644|H,-1.1433839884,1.1361031533,- 1.31457075|H,-2.4879037468,0.6606031546,-2.1380053468|B,-2.717140625,0 .3365809897,0.070093682|N,-2.1614335738,1.1224486513,-1.2910820407||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=8.172e-009|RMSF=1. 116e-004|Dipole=0.7300189,1.0323753,-1.7881435|Quadrupole=0.0892785,0. 0446417,-0.1339202,-0.063131,0.1093472,0.1546362|PG=C03 [C3(B1N1),X(H6 )]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:50:21 2014.