Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4348. 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 16-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.04491 -1.06194 H 0.90492 -0.52245 -1.06194 H -0.90492 -0.52245 -1.06194 H 0. -1.04473 1.22889 H 0.90477 0.52237 1.22889 H -0.90477 0.52237 1.22889 B 0. 0. 0.83341 N 0. 0. -0.66684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.1171 estimate D2E/DX2 ! ! R5 R(5,7) 1.1171 estimate D2E/DX2 ! ! R6 R(6,7) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1792 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1792 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7342 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1792 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7342 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7342 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.2019 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.2019 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7126 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.2019 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7126 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7126 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 180.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0 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 0.000000 1.044908 -1.061942 2 1 0 0.904916 -0.522454 -1.061942 3 1 0 -0.904916 -0.522454 -1.061942 4 1 0 0.000000 -1.044734 1.228893 5 1 0 0.904767 0.522367 1.228893 6 1 0 -0.904767 0.522367 1.228893 7 5 0 0.000000 0.000000 0.833408 8 7 0 0.000000 0.000000 -0.666842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809833 0.000000 3 H 1.809833 1.809833 0.000000 4 H 3.100730 2.517851 2.517851 0.000000 5 H 2.517851 2.517851 3.100730 1.809533 0.000000 6 H 2.517851 3.100730 2.517851 1.809533 1.809533 7 B 2.164297 2.164297 2.164297 1.117085 1.117085 8 N 1.117110 1.117110 1.117110 2.164551 2.164551 6 7 8 6 H 0.000000 7 B 1.117085 0.000000 8 N 2.164551 1.500250 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.044908 1.061942 2 1 0 -0.904916 -0.522454 1.061942 3 1 0 0.904916 -0.522454 1.061942 4 1 0 0.000000 -1.044734 -1.228893 5 1 0 -0.904767 0.522367 -1.228893 6 1 0 0.904767 0.522367 -1.228893 7 5 0 0.000000 0.000000 -0.833408 8 7 0 0.000000 0.000000 0.666842 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5591372 20.0977781 20.0977781 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.7278383143 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= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.1836543416 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43761 -6.62434 -0.92392 -0.52665 -0.52665 Alpha occ. eigenvalues -- -0.51882 -0.36537 -0.25517 -0.25517 Alpha virt. eigenvalues -- -0.00031 0.06733 0.06733 0.23257 0.24785 Alpha virt. eigenvalues -- 0.24785 0.29803 0.45130 0.45130 0.49984 Alpha virt. eigenvalues -- 0.67089 0.69328 0.69328 0.73654 0.75664 Alpha virt. eigenvalues -- 0.75664 0.86746 0.97677 0.97677 1.13714 Alpha virt. eigenvalues -- 1.20116 1.20116 1.43830 1.58537 1.58537 Alpha virt. eigenvalues -- 1.78194 1.94206 1.94206 1.95618 2.01279 Alpha virt. eigenvalues -- 2.01279 2.12770 2.25401 2.25401 2.34316 Alpha virt. eigenvalues -- 2.45717 2.45717 2.57979 2.68615 2.73394 Alpha virt. eigenvalues -- 2.73394 2.87496 2.87496 2.94167 3.25570 Alpha virt. eigenvalues -- 3.25570 3.28288 3.48946 3.48946 3.63274 Alpha virt. eigenvalues -- 4.07177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454151 -0.021385 -0.021385 0.005357 -0.003238 -0.003238 2 H -0.021385 0.454151 -0.021385 -0.003238 -0.003238 0.005357 3 H -0.021385 -0.021385 0.454151 -0.003238 0.005357 -0.003238 4 H 0.005357 -0.003238 -0.003238 0.747995 -0.017994 -0.017994 5 H -0.003238 -0.003238 0.005357 -0.017994 0.747995 -0.017994 6 H -0.003238 0.005357 -0.003238 -0.017994 -0.017994 0.747995 7 B -0.033119 -0.033119 -0.033119 0.422637 0.422637 0.422637 8 N 0.321695 0.321695 0.321695 -0.028899 -0.028899 -0.028899 7 8 1 H -0.033119 0.321695 2 H -0.033119 0.321695 3 H -0.033119 0.321695 4 H 0.422637 -0.028899 5 H 0.422637 -0.028899 6 H 0.422637 -0.028899 7 B 3.638339 0.250714 8 N 0.250714 6.402898 Mulliken charges: 1 1 H 0.301162 2 H 0.301162 3 H 0.301162 4 H -0.104626 5 H -0.104626 6 H -0.104626 7 B -0.057607 8 N -0.531999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371485 8 N 0.371485 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6588 Tot= 5.6588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9497 YY= -14.9497 ZZ= -16.1936 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4147 YY= 0.4147 ZZ= -0.8293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9463 ZZZ= 15.5995 XYY= 0.0000 XXY= -1.9463 XXZ= 7.5299 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3505 YYYY= -31.3505 ZZZZ= -95.6036 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2098 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4502 XXZZ= -20.6864 YYZZ= -20.6864 XXYZ= -1.2098 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172783831429D+01 E-N=-2.756676748641D+02 KE= 8.241629266131D+01 Symmetry A' KE= 7.832407135204D+01 Symmetry A" KE= 4.092221309270D+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 -0.058048940 0.015244321 2 1 -0.050271857 0.029024470 0.015244321 3 1 0.050271857 0.029024470 0.015244321 4 1 0.000000000 -0.052347217 0.011208355 5 1 0.045334020 0.026173609 0.011208355 6 1 -0.045334020 0.026173608 0.011208355 7 5 0.000000000 0.000000000 0.017043988 8 7 0.000000000 0.000000000 -0.096402019 ------------------------------------------------------------------- Cartesian Forces: Max 0.096402019 RMS 0.034753674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059688646 RMS 0.028236299 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 --- 0.00895 0.05925 0.05925 0.05929 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.31861 0.32351 RFO step: Lambda=-6.01247079D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059960 RMS(Int)= 0.00110337 Iteration 2 RMS(Cart)= 0.00155568 RMS(Int)= 0.00020391 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00020390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020390 ClnCor: largest displacement from symmetrization is 8.13D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11103 -0.05969 0.00000 -0.11666 -0.11666 1.99438 R2 2.11103 -0.05969 0.00000 -0.11666 -0.11666 1.99438 R3 2.11103 -0.05969 0.00000 -0.11666 -0.11666 1.99438 R4 2.11098 0.05292 0.00000 0.10343 0.10343 2.21442 R5 2.11098 0.05292 0.00000 0.10343 0.10343 2.21442 R6 2.11098 0.05292 0.00000 0.10343 0.10343 2.21442 R7 2.83506 0.05067 0.00000 0.09776 0.09776 2.93282 A1 1.88808 0.00849 0.00000 0.02854 0.02816 1.91624 A2 1.88808 0.00849 0.00000 0.02854 0.02816 1.91624 A3 1.93268 -0.00812 0.00000 -0.02730 -0.02768 1.90499 A4 1.88808 0.00849 0.00000 0.02854 0.02816 1.91624 A5 1.93268 -0.00812 0.00000 -0.02730 -0.02768 1.90499 A6 1.93268 -0.00812 0.00000 -0.02730 -0.02768 1.90499 A7 1.88848 -0.00661 0.00000 -0.02224 -0.02244 1.86604 A8 1.88848 -0.00661 0.00000 -0.02224 -0.02244 1.86604 A9 1.93230 0.00633 0.00000 0.02129 0.02106 1.95336 A10 1.88848 -0.00661 0.00000 -0.02224 -0.02244 1.86604 A11 1.93230 0.00633 0.00000 0.02129 0.02106 1.95336 A12 1.93230 0.00633 0.00000 0.02129 0.02106 1.95336 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.059689 0.000450 NO RMS Force 0.028236 0.000300 NO Maximum Displacement 0.124387 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.073790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.979085 -1.082935 2 1 0 0.847912 -0.489542 -1.082935 3 1 0 -0.847912 -0.489542 -1.082935 4 1 0 0.000000 -1.106986 1.247389 5 1 0 0.958678 0.553493 1.247389 6 1 0 -0.958678 0.553493 1.247389 7 5 0 0.000000 0.000000 0.863020 8 7 0 0.000000 0.000000 -0.688961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695824 0.000000 3 H 1.695824 1.695824 0.000000 4 H 3.127636 2.555505 2.555505 0.000000 5 H 2.555505 2.555505 3.127636 1.917356 0.000000 6 H 2.555505 3.127636 2.555505 1.917356 1.917356 7 B 2.178382 2.178382 2.178382 1.171818 1.171818 8 N 1.055378 1.055378 1.055378 2.230442 2.230442 6 7 8 6 H 0.000000 7 B 1.171818 0.000000 8 N 2.230442 1.551981 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.979085 1.082143 2 1 0 -0.847912 -0.489542 1.082143 3 1 0 0.847912 -0.489542 1.082143 4 1 0 0.000000 -1.106986 -1.248182 5 1 0 -0.958678 0.553493 -1.248182 6 1 0 0.958678 0.553493 -1.248182 7 5 0 0.000000 0.000000 -0.863813 8 7 0 0.000000 0.000000 0.688169 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5337790 19.1471130 19.1471130 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.3775891102 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= 9.14D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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=2594021. 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) = -83.2156564966 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0098 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 -0.024596816 0.008830584 2 1 -0.021301467 0.012298408 0.008830584 3 1 0.021301467 0.012298408 0.008830584 4 1 0.000000000 -0.020457077 0.000938452 5 1 0.017716348 0.010228539 0.000938452 6 1 -0.017716348 0.010228538 0.000938452 7 5 0.000000000 0.000000000 0.025118065 8 7 0.000000000 0.000000000 -0.054425173 ------------------------------------------------------------------- Cartesian Forces: Max 0.054425173 RMS 0.016955926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027933422 RMS 0.012306362 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= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05716 0.05716 0.06206 0.06206 Eigenvalues --- 0.15280 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28459 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.31995 0.34161 RFO step: Lambda=-1.86983497D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70877. Iteration 1 RMS(Cart)= 0.04364763 RMS(Int)= 0.00175871 Iteration 2 RMS(Cart)= 0.00178486 RMS(Int)= 0.00085630 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00085629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085629 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99438 -0.02612 -0.08268 -0.00711 -0.08979 1.90459 R2 1.99438 -0.02612 -0.08268 -0.00711 -0.08979 1.90459 R3 1.99438 -0.02612 -0.08268 -0.00711 -0.08979 1.90459 R4 2.21442 0.01963 0.07331 -0.01248 0.06083 2.27525 R5 2.21442 0.01963 0.07331 -0.01248 0.06083 2.27525 R6 2.21442 0.01963 0.07331 -0.01248 0.06083 2.27525 R7 2.93282 0.02793 0.06929 0.03627 0.10556 3.03838 A1 1.91624 0.00645 0.01996 0.03074 0.04872 1.96496 A2 1.91624 0.00645 0.01996 0.03074 0.04872 1.96496 A3 1.90499 -0.00653 -0.01962 -0.03111 -0.05244 1.85255 A4 1.91624 0.00645 0.01996 0.03074 0.04872 1.96496 A5 1.90499 -0.00653 -0.01962 -0.03111 -0.05244 1.85255 A6 1.90499 -0.00653 -0.01962 -0.03111 -0.05244 1.85255 A7 1.86604 -0.00098 -0.01591 0.02006 0.00401 1.87004 A8 1.86604 -0.00098 -0.01591 0.02006 0.00401 1.87004 A9 1.95336 0.00091 0.01493 -0.01847 -0.00370 1.94966 A10 1.86604 -0.00098 -0.01591 0.02006 0.00401 1.87004 A11 1.95336 0.00091 0.01493 -0.01847 -0.00370 1.94966 A12 1.95336 0.00091 0.01493 -0.01847 -0.00370 1.94966 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.027933 0.000450 NO RMS Force 0.012306 0.000300 NO Maximum Displacement 0.093629 0.001800 NO RMS Displacement 0.043783 0.001200 NO Predicted change in Energy=-8.236159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936392 -1.079012 2 1 0 0.810939 -0.468196 -1.079012 3 1 0 -0.810939 -0.468196 -1.079012 4 1 0 0.000000 -1.156533 1.236366 5 1 0 1.001587 0.578266 1.236366 6 1 0 -1.001587 0.578266 1.236366 7 5 0 0.000000 0.000000 0.901600 8 7 0 0.000000 0.000000 -0.706240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621879 0.000000 3 H 1.621879 1.621879 0.000000 4 H 3.121107 2.548019 2.548019 0.000000 5 H 2.548019 2.548019 3.121107 2.003173 0.000000 6 H 2.548019 3.121107 2.548019 2.003173 2.003173 7 B 2.190811 2.190811 2.190811 1.204008 1.204008 8 N 1.007863 1.007863 1.007863 2.260815 2.260815 6 7 8 6 H 0.000000 7 B 1.204008 0.000000 8 N 2.260815 1.607840 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936392 1.081033 2 1 0 -0.810939 -0.468196 1.081033 3 1 0 0.810939 -0.468196 1.081033 4 1 0 0.000000 -1.156533 -1.234344 5 1 0 -1.001587 0.578266 -1.234344 6 1 0 1.001587 0.578266 -1.234344 7 5 0 0.000000 0.000000 -0.899579 8 7 0 0.000000 0.000000 0.708261 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4840438 18.4346535 18.4346535 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.2026028345 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= 1.03D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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=2594021. 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) = -83.2234673045 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0090 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 0.009991898 -0.002683617 2 1 0.008653238 -0.004995949 -0.002683617 3 1 -0.008653237 -0.004995949 -0.002683617 4 1 0.000000000 -0.003459754 -0.000303929 5 1 0.002996235 0.001729877 -0.000303929 6 1 -0.002996235 0.001729877 -0.000303929 7 5 0.000000000 0.000000000 0.014310915 8 7 0.000000000 0.000000000 -0.005348275 ------------------------------------------------------------------- Cartesian Forces: Max 0.014310915 RMS 0.004961152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013399127 RMS 0.004427947 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= -7.81D-03 DEPred=-8.24D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4634D-01 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06735 0.06735 Eigenvalues --- 0.13992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25175 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.32667 0.45662 RFO step: Lambda=-1.64825595D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01622. Iteration 1 RMS(Cart)= 0.01458981 RMS(Int)= 0.00014377 Iteration 2 RMS(Cart)= 0.00018132 RMS(Int)= 0.00005215 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005215 ClnCor: largest displacement from symmetrization is 4.98D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90459 0.01028 0.00146 0.01906 0.02051 1.92510 R2 1.90459 0.01028 0.00146 0.01906 0.02051 1.92510 R3 1.90459 0.01028 0.00146 0.01906 0.02051 1.92510 R4 2.27525 0.00324 -0.00099 0.01927 0.01828 2.29353 R5 2.27525 0.00324 -0.00099 0.01927 0.01828 2.29353 R6 2.27525 0.00324 -0.00099 0.01927 0.01828 2.29353 R7 3.03838 0.01340 -0.00171 0.05242 0.05071 3.08909 A1 1.96496 0.00141 -0.00079 0.01330 0.01239 1.97735 A2 1.96496 0.00141 -0.00079 0.01330 0.01239 1.97735 A3 1.85255 -0.00163 0.00085 -0.01533 -0.01458 1.83797 A4 1.96496 0.00141 -0.00079 0.01330 0.01239 1.97735 A5 1.85255 -0.00163 0.00085 -0.01533 -0.01458 1.83797 A6 1.85255 -0.00163 0.00085 -0.01533 -0.01458 1.83797 A7 1.87004 0.00114 -0.00007 0.00591 0.00583 1.87588 A8 1.87004 0.00114 -0.00007 0.00591 0.00583 1.87588 A9 1.94966 -0.00106 0.00006 -0.00548 -0.00543 1.94423 A10 1.87004 0.00114 -0.00007 0.00591 0.00583 1.87588 A11 1.94966 -0.00106 0.00006 -0.00548 -0.00543 1.94423 A12 1.94966 -0.00106 0.00006 -0.00548 -0.00543 1.94423 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.013399 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.034720 0.001800 NO RMS Displacement 0.014529 0.001200 NO Predicted change in Energy=-8.292116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.948509 -1.086343 2 1 0 0.821433 -0.474255 -1.086343 3 1 0 -0.821433 -0.474255 -1.086343 4 1 0 0.000000 -1.170623 1.240394 5 1 0 1.013789 0.585312 1.240394 6 1 0 -1.013789 0.585312 1.240394 7 5 0 0.000000 0.000000 0.919973 8 7 0 0.000000 0.000000 -0.714704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642866 0.000000 3 H 1.642866 1.642866 0.000000 4 H 3.147130 2.563862 2.563862 0.000000 5 H 2.563862 2.563862 3.147130 2.027579 0.000000 6 H 2.563862 3.147130 2.563862 2.027579 2.027579 7 B 2.219228 2.219228 2.219228 1.213684 1.213684 8 N 1.018718 1.018718 1.018718 2.278764 2.278764 6 7 8 6 H 0.000000 7 B 1.213684 0.000000 8 N 2.278764 1.634677 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.948509 1.089626 2 1 0 -0.821433 -0.474255 1.089626 3 1 0 0.821433 -0.474255 1.089626 4 1 0 0.000000 -1.170623 -1.237111 5 1 0 -1.013789 0.585312 -1.237111 6 1 0 1.013789 0.585312 -1.237111 7 5 0 0.000000 0.000000 -0.916690 8 7 0 0.000000 0.000000 0.717986 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6341984 17.9779016 17.9779016 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.7243968842 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= 1.08D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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=2594021. 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) = -83.2244524918 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0102 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 0.000465540 0.000244406 2 1 0.000403169 -0.000232770 0.000244406 3 1 -0.000403169 -0.000232770 0.000244406 4 1 0.000000000 0.001132500 -0.000719684 5 1 -0.000980774 -0.000566250 -0.000719684 6 1 0.000980774 -0.000566250 -0.000719684 7 5 0.000000000 0.000000000 0.008758699 8 7 0.000000000 0.000000000 -0.007332865 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758699 RMS 0.002386739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006599645 RMS 0.001351197 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2552D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11265 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16281 0.21353 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.37457 0.45694 RFO step: Lambda=-2.01512393D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27169. Iteration 1 RMS(Cart)= 0.00673544 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00004318 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004369 ClnCor: largest displacement from symmetrization is 2.07D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00034 0.00557 -0.00538 0.00020 1.92529 R2 1.92510 0.00034 0.00557 -0.00538 0.00020 1.92529 R3 1.92510 0.00034 0.00557 -0.00538 0.00020 1.92529 R4 2.29353 -0.00128 0.00497 -0.00390 0.00106 2.29459 R5 2.29353 -0.00128 0.00497 -0.00390 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00390 0.00106 2.29459 R7 3.08909 0.00660 0.01378 0.02577 0.03954 3.12864 A1 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A2 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A3 1.83797 -0.00054 -0.00396 -0.00488 -0.00893 1.82904 A4 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A5 1.83797 -0.00054 -0.00396 -0.00488 -0.00893 1.82904 A6 1.83797 -0.00054 -0.00396 -0.00488 -0.00893 1.82904 A7 1.87588 0.00038 0.00158 0.00234 0.00392 1.87979 A8 1.87588 0.00038 0.00158 0.00234 0.00392 1.87979 A9 1.94423 -0.00036 -0.00148 -0.00219 -0.00368 1.94055 A10 1.87588 0.00038 0.00158 0.00234 0.00392 1.87979 A11 1.94423 -0.00036 -0.00148 -0.00219 -0.00368 1.94055 A12 1.94423 -0.00036 -0.00148 -0.00219 -0.00368 1.94055 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006600 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024637 0.001800 NO RMS Displacement 0.006716 0.001200 NO Predicted change in Energy=-1.406188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.949967 -1.090779 2 1 0 0.822695 -0.474983 -1.090779 3 1 0 -0.822695 -0.474983 -1.090779 4 1 0 0.000000 -1.173980 1.243114 5 1 0 1.016697 0.586990 1.243114 6 1 0 -1.016697 0.586990 1.243114 7 5 0 0.000000 0.000000 0.933010 8 7 0 0.000000 0.000000 -0.722592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645390 0.000000 3 H 1.645390 1.645390 0.000000 4 H 3.155662 2.571474 2.571474 0.000000 5 H 2.571474 2.571474 3.155662 2.033394 0.000000 6 H 2.571474 3.155662 2.571474 2.033394 2.033394 7 B 2.235656 2.235656 2.235656 1.214246 1.214246 8 N 1.018822 1.018822 1.018822 2.289592 2.289592 6 7 8 6 H 0.000000 7 B 1.214246 0.000000 8 N 2.289592 1.655602 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.949967 1.094329 2 1 0 -0.822695 -0.474983 1.094329 3 1 0 0.822695 -0.474983 1.094329 4 1 0 0.000000 -1.173980 -1.239563 5 1 0 -1.016697 0.586990 -1.239563 6 1 0 1.016697 0.586990 -1.239563 7 5 0 0.000000 0.000000 -0.929460 8 7 0 0.000000 0.000000 0.726143 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2907300 17.6702967 17.6702967 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.5189475338 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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=2594021. 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) = -83.2246393518 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 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 0.000003619 0.000202717 2 1 0.000003134 -0.000001810 0.000202717 3 1 -0.000003134 -0.000001810 0.000202717 4 1 0.000000000 0.001713963 -0.000476918 5 1 -0.001484336 -0.000856982 -0.000476918 6 1 0.001484336 -0.000856982 -0.000476918 7 5 0.000000000 0.000000000 0.003662733 8 7 0.000000000 0.000000000 -0.002840132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662733 RMS 0.001138359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231980 RMS 0.000724194 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2552D+00 1.3595D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09127 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19502 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.35047 0.47060 RFO step: Lambda=-3.46830906D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47753. Iteration 1 RMS(Cart)= 0.00360473 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00009 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00005 0.00004 1.92534 R3 1.92529 -0.00007 0.00009 -0.00005 0.00004 1.92534 R4 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R7 3.12864 0.00223 0.01888 0.00224 0.02112 3.14975 A1 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A2 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A3 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A4 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A5 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A6 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A7 1.87979 0.00018 0.00187 0.00054 0.00241 1.88220 A8 1.87979 0.00018 0.00187 0.00054 0.00241 1.88220 A9 1.94055 -0.00017 -0.00176 -0.00051 -0.00227 1.93828 A10 1.87979 0.00018 0.00187 0.00054 0.00241 1.88220 A11 1.94055 -0.00017 -0.00176 -0.00051 -0.00227 1.93828 A12 1.94055 -0.00017 -0.00176 -0.00051 -0.00227 1.93828 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012354 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-3.621725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950823 -1.093267 2 1 0 0.823437 -0.475411 -1.093267 3 1 0 -0.823437 -0.475411 -1.093267 4 1 0 0.000000 -1.172505 1.244968 5 1 0 1.015420 0.586253 1.244968 6 1 0 -1.015420 0.586253 1.244968 7 5 0 0.000000 0.000000 0.939548 8 7 0 0.000000 0.000000 -0.727231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646873 0.000000 3 H 1.646873 1.646873 0.000000 4 H 3.158460 2.575138 2.575138 0.000000 5 H 2.575138 2.575138 3.158460 2.030839 0.000000 6 H 2.575138 3.158460 2.575138 2.030839 2.030839 7 B 2.244192 2.244192 2.244192 1.211632 1.211632 8 N 1.018846 1.018846 1.018846 2.294415 2.294415 6 7 8 6 H 0.000000 7 B 1.211632 0.000000 8 N 2.294415 1.666778 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950823 1.096724 2 1 0 -0.823437 -0.475411 1.096724 3 1 0 0.823437 -0.475411 1.096724 4 1 0 0.000000 -1.172505 -1.241511 5 1 0 -1.015420 0.586253 -1.241511 6 1 0 1.015420 0.586253 -1.241511 7 5 0 0.000000 0.000000 -0.936090 8 7 0 0.000000 0.000000 0.730688 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3497022 17.5133229 17.5133229 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4319956787 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246844296 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 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 -0.000247402 0.000140615 2 1 -0.000214256 0.000123701 0.000140615 3 1 0.000214256 0.000123701 0.000140615 4 1 0.000000000 0.000774246 -0.000177892 5 1 -0.000670517 -0.000387123 -0.000177892 6 1 0.000670517 -0.000387123 -0.000177892 7 5 0.000000000 0.000000000 0.000646809 8 7 0.000000000 0.000000000 -0.000534978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774246 RMS 0.000344045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794086 RMS 0.000277526 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 2 3 4 5 6 DE= -4.51D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2552D+00 7.4101D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16105 0.18850 0.27794 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.47995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05882023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22651 -0.22651 Iteration 1 RMS(Cart)= 0.00100580 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R3 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R4 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R5 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R6 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R7 3.14975 0.00011 0.00478 -0.00235 0.00243 3.15218 A1 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A2 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A3 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A4 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A5 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A6 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A7 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A8 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A9 1.93828 -0.00004 -0.00051 0.00008 -0.00044 1.93784 A10 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A11 1.93828 -0.00004 -0.00051 0.00008 -0.00044 1.93784 A12 1.93828 -0.00004 -0.00051 0.00008 -0.00044 1.93784 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002876 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.962151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950757 -1.093417 2 1 0 0.823380 -0.475379 -1.093417 3 1 0 -0.823380 -0.475379 -1.093417 4 1 0 0.000000 -1.170983 1.245127 5 1 0 1.014101 0.585492 1.245127 6 1 0 -1.014101 0.585492 1.245127 7 5 0 0.000000 0.000000 0.940177 8 7 0 0.000000 0.000000 -0.727886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646760 0.000000 3 H 1.646760 1.646760 0.000000 4 H 3.157622 2.574998 2.574998 0.000000 5 H 2.574998 2.574998 3.157622 2.028203 0.000000 6 H 2.574998 3.157622 2.574998 2.028203 2.028203 7 B 2.244871 2.244871 2.244871 1.210040 1.210040 8 N 1.018603 1.018603 1.018603 2.294338 2.294338 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294338 1.668064 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950757 1.096796 2 1 0 -0.823380 -0.475379 1.096796 3 1 0 0.823380 -0.475379 1.096796 4 1 0 0.000000 -1.170983 -1.241749 5 1 0 -1.014101 0.585492 -1.241749 6 1 0 1.014101 0.585492 -1.241749 7 5 0 0.000000 0.000000 -0.936799 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686894 17.4993198 17.4993198 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4350189417 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LF_NH3BH3.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246889160 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 0.000000000 -0.000097569 0.000051823 2 1 -0.000084497 0.000048785 0.000051823 3 1 0.000084497 0.000048785 0.000051823 4 1 0.000000000 0.000114707 -0.000039934 5 1 -0.000099339 -0.000057354 -0.000039934 6 1 0.000099339 -0.000057354 -0.000039934 7 5 0.000000000 0.000000000 0.000021113 8 7 0.000000000 0.000000000 -0.000056780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114707 RMS 0.000059352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121069 RMS 0.000057208 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.49D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2552D+00 1.7726D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.19835 0.23570 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.45678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69665221D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26846 -0.32552 0.05706 Iteration 1 RMS(Cart)= 0.00029467 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.83D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R3 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R4 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R5 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A2 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A3 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A4 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A8 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A9 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A10 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A11 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A12 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.613117D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8743 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8743 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5969 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8743 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5969 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5969 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8686 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8686 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0299 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8686 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0299 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0299 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950757 -1.093417 2 1 0 0.823380 -0.475379 -1.093417 3 1 0 -0.823380 -0.475379 -1.093417 4 1 0 0.000000 -1.170983 1.245127 5 1 0 1.014101 0.585492 1.245127 6 1 0 -1.014101 0.585492 1.245127 7 5 0 0.000000 0.000000 0.940177 8 7 0 0.000000 0.000000 -0.727886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646760 0.000000 3 H 1.646760 1.646760 0.000000 4 H 3.157622 2.574998 2.574998 0.000000 5 H 2.574998 2.574998 3.157622 2.028203 0.000000 6 H 2.574998 3.157622 2.574998 2.028203 2.028203 7 B 2.244871 2.244871 2.244871 1.210040 1.210040 8 N 1.018603 1.018603 1.018603 2.294338 2.294338 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294338 1.668064 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950757 1.096796 2 1 0 -0.823380 -0.475379 1.096796 3 1 0 0.823380 -0.475379 1.096796 4 1 0 0.000000 -1.170983 -1.241749 5 1 0 -1.014101 0.585492 -1.241749 6 1 0 1.014101 0.585492 -1.241749 7 5 0 0.000000 0.000000 -0.936799 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686894 17.4993198 17.4993198 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766714 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766714 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766714 7 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417343 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582088 0.182849 8 N 0.182849 6.475918 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 B 0.035638 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043501894169D+01 E-N=-2.729566132341D+02 KE= 8.236639663387D+01 Symmetry A' KE= 7.822410984981D+01 Symmetry A" KE= 4.142286784064D+00 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LMF12|16- Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||NH3BH3 Optimisation||0,1|H,-0.0000000019,0.9507574348,-1.09341 73223|H,0.8233800923,-0.4753787157,-1.0934173223|H,-0.8233800904,-0.47 53787191,-1.0934173223|H,0.0000000024,-1.1709834708,1.2451274229|H,1.0 141014319,0.5854917374,1.2451274229|H,-1.0141014343,0.5854917333,1.245 1274229|B,0.,0.,0.94017723|N,0.,0.,-0.727886411||Version=EM64W-G09RevD .01|State=1-A1|HF=-83.2246889|RMSD=1.644e-009|RMSF=5.935e-005|Dipole=0 .,0.,-2.1894927|Quadrupole=0.132126,0.132126,-0.264252,0.,0.,0.|PG=C03 V [C3(B1N1),3SGV(H2)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 17:24:29 2014.