Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3128. 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 16-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\Desktop\nh3bh3 opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- nh3bh3 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.00881 1.21222 H 0.87365 -0.5044 1.21222 H -0.87365 -0.5044 1.21222 H 0. -1.00881 -1.04111 H 0.87365 0.5044 -1.04111 H -0.87365 0.5044 -1.04111 B 0. 0. 0.85556 N 0. 0. -0.68444 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) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4712 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) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) -60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) -60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 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 1.008806 1.212222 2 1 0 0.873651 -0.504403 1.212222 3 1 0 -0.873651 -0.504403 1.212222 4 1 0 0.000000 -1.008806 -1.041111 5 1 0 0.873651 0.504403 -1.041111 6 1 0 -0.873651 0.504403 -1.041111 7 5 0 0.000000 0.000000 0.855556 8 7 0 0.000000 0.000000 -0.684444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 3.024610 2.468845 2.468845 0.000000 5 H 2.468845 2.468845 3.024610 1.747303 0.000000 6 H 2.468845 3.024610 2.468845 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 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 -1.008806 -1.212222 2 1 0 0.873651 0.504403 -1.212222 3 1 0 -0.873651 0.504403 -1.212222 4 1 0 0.000000 1.008806 1.041111 5 1 0 0.873651 -0.504403 1.041111 6 1 0 -0.873651 -0.504403 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231544 19.8877549 19.8877549 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 42.3267005183 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= 6.29D-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) = -83.1815804415 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0056 ********************************************************************** 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) (A2) (E) (E) (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 -- -14.42400 -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 0.22697 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49301 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00146 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 -- 2.08956 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 0.736461 -0.016947 -0.016947 0.005235 -0.002696 -0.002696 2 H -0.016947 0.736461 -0.016947 -0.002696 -0.002696 0.005235 3 H -0.016947 -0.016947 0.736461 -0.002696 0.005235 -0.002696 4 H 0.005235 -0.002696 -0.002696 0.435373 -0.021025 -0.021025 5 H -0.002696 -0.002696 0.005235 -0.021025 0.435373 -0.021025 6 H -0.002696 0.005235 -0.002696 -0.021025 -0.021025 0.435373 7 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 8 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 7 8 1 H 0.427829 -0.029759 2 H 0.427829 -0.029759 3 H 0.427829 -0.029759 4 H -0.029717 0.332811 5 H -0.029717 0.332811 6 H -0.029717 0.332811 7 B 3.628141 0.235408 8 N 0.235408 6.407333 Mulliken charges: 1 1 H -0.100479 2 H -0.100479 3 H -0.100479 4 H 0.303740 5 H 0.303740 6 H 0.303740 7 B -0.057886 8 N -0.551897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.359324 8 N 0.359324 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= -14.7260 YY= -14.7260 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= 0.0000 YYY= 1.7542 ZZZ= 14.8890 XYY= 0.0000 XXY= -1.7542 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= 0.0000 YYYX= 0.0000 YYYZ= 1.0692 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= -1.0692 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.232670051833D+01 E-N=-2.770791942875D+02 KE= 8.271474424987D+01 Symmetry A' KE= 7.850248260210D+01 Symmetry A" KE= 4.212261647764D+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 0.085047720 0.022872648 2 1 0.073653487 -0.042523860 0.022872648 3 1 -0.073653486 -0.042523861 0.022872648 4 1 0.000000000 0.037232352 0.005948212 5 1 -0.032244162 -0.018616176 0.005948212 6 1 0.032244162 -0.018616176 0.005948212 7 5 0.000000000 0.000000000 -0.030874263 8 7 0.000000000 0.000000000 -0.055588317 ------------------------------------------------------------------- Cartesian Forces: Max 0.085047720 RMS 0.036272687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087807978 RMS 0.032319540 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=-6.83623392D-02 EMin= 3.69149263D-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)= 0.06241335 RMS(Int)= 0.00097789 Iteration 2 RMS(Cart)= 0.00138371 RMS(Int)= 0.00017422 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 1.52D-09 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 -0.06261 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A2 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A3 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A4 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A5 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A6 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A7 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A8 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A9 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A10 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A11 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A12 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 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 0.087808 0.000015 NO RMS Force 0.032320 0.000010 NO Maximum Displacement 0.155597 0.000060 NO RMS Displacement 0.062100 0.000040 NO Predicted change in Energy=-3.501598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.091144 1.238158 2 1 0 0.944959 -0.545572 1.238158 3 1 0 -0.944959 -0.545572 1.238158 4 1 0 0.000000 -0.969677 -1.069285 5 1 0 0.839765 0.484838 -1.069285 6 1 0 -0.839765 0.484838 -1.069285 7 5 0 0.000000 0.000000 0.879926 8 7 0 0.000000 0.000000 -0.702101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889917 0.000000 3 H 1.889917 1.889917 0.000000 4 H 3.093748 2.529250 2.529250 0.000000 5 H 2.529250 2.529250 3.093748 1.679529 0.000000 6 H 2.529250 3.093748 2.529250 1.679529 1.679529 7 B 1.148445 1.148445 1.148445 2.177084 2.177084 8 N 2.226028 2.226028 2.226028 1.036869 1.036869 6 7 8 6 H 0.000000 7 B 2.177084 0.000000 8 N 1.036869 1.582027 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 -1.091144 -1.238628 2 1 0 0.944959 0.545572 -1.238628 3 1 0 -0.944959 0.545572 -1.238628 4 1 0 0.000000 0.969677 1.068815 5 1 0 0.839765 -0.484838 1.068815 6 1 0 -0.839765 -0.484838 1.068815 7 5 0 0.000000 0.000000 -0.880396 8 7 0 0.000000 0.000000 0.701631 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4429779 18.9025891 18.9025891 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 41.5283779948 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= 8.69D-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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2161225075 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000000000 0.032012881 0.005486059 2 1 0.027723968 -0.016006440 0.005486059 3 1 -0.027723968 -0.016006440 0.005486059 4 1 0.000000000 0.014197514 0.002823690 5 1 -0.012295408 -0.007098757 0.002823690 6 1 0.012295408 -0.007098757 0.002823690 7 5 0.000000000 0.000000000 0.003842909 8 7 0.000000000 0.000000000 -0.028772157 ------------------------------------------------------------------- Cartesian Forces: Max 0.032012881 RMS 0.013898437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126878 RMS 0.012421952 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 0.27661 0.37130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38480 RFO step: Lambda=-1.64813413D-03 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.80872. Iteration 1 RMS(Cart)= 0.05500775 RMS(Int)= 0.00232064 Iteration 2 RMS(Cart)= 0.00288794 RMS(Int)= 0.00097230 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097227 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097227 ClnCor: largest displacement from symmetrization is 9.18D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R2 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R3 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R4 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R5 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R6 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R7 2.98960 0.02030 0.06423 0.04065 0.10488 3.09447 A1 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A2 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A3 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A4 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A5 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A6 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A7 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A8 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A9 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A10 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A11 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A12 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 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 0.032127 0.000015 NO RMS Force 0.012422 0.000010 NO Maximum Displacement 0.143726 0.000060 NO RMS Displacement 0.054682 0.000040 NO Predicted change in Energy=-6.141069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.167201 1.240322 2 1 0 1.010826 -0.583600 1.240322 3 1 0 -1.010826 -0.583600 1.240322 4 1 0 0.000000 -0.937737 -1.084575 5 1 0 0.812104 0.468869 -1.084575 6 1 0 -0.812104 0.468869 -1.084575 7 5 0 0.000000 0.000000 0.927364 8 7 0 0.000000 0.000000 -0.710161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021651 0.000000 3 H 2.021651 2.021651 0.000000 4 H 3.136225 2.559751 2.559751 0.000000 5 H 2.559751 2.559751 3.136225 1.624208 0.000000 6 H 2.559751 3.136225 2.559751 1.624208 1.624208 7 B 1.208429 1.208429 1.208429 2.219740 2.219740 8 N 2.273047 2.273047 2.273047 1.009721 1.009721 6 7 8 6 H 0.000000 7 B 2.219740 0.000000 8 N 1.009721 1.637525 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 -1.167201 -1.232937 2 1 0 1.010826 0.583600 -1.232937 3 1 0 -1.010826 0.583600 -1.232937 4 1 0 0.000000 0.937737 1.091960 5 1 0 0.812104 -0.468869 1.091960 6 1 0 -0.812104 -0.468869 1.091960 7 5 0 0.000000 0.000000 -0.919979 8 7 0 0.000000 0.000000 0.717546 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5644081 17.9789648 17.9789648 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 40.8588997674 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= 1.07D-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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2242422823 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000000000 0.000850108 0.000284115 2 1 0.000736215 -0.000425054 0.000284115 3 1 -0.000736215 -0.000425054 0.000284115 4 1 0.000000000 -0.008396702 -0.001672320 5 1 0.007271757 0.004198351 -0.001672320 6 1 -0.007271757 0.004198351 -0.001672320 7 5 0.000000000 0.000000000 0.005682259 8 7 0.000000000 0.000000000 -0.001517647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396702 RMS 0.003271756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418205 RMS 0.003105271 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= 2.75D-01 DXNew= 8.4853D-01 8.2617D-01 Trust test= 1.32D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06613 0.06613 Eigenvalues --- 0.14723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23387 0.34130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42295 RFO step: Lambda=-7.35332089D-04 EMin= 3.69149263D-03 Quartic linear search produced a step of -0.02965. Iteration 1 RMS(Cart)= 0.00987315 RMS(Int)= 0.00006129 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002967 ClnCor: largest displacement from symmetrization is 5.91D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R2 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R3 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R4 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R5 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R6 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R7 3.09447 0.00653 -0.00311 0.02816 0.02505 3.11953 A1 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A2 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A3 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A4 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A5 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A6 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A7 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A8 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A9 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A10 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A11 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A12 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 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 0.008418 0.000015 NO RMS Force 0.003105 0.000010 NO Maximum Displacement 0.023848 0.000060 NO RMS Displacement 0.009859 0.000040 NO Predicted change in Energy=-3.769445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170906 1.245762 2 1 0 1.014034 -0.585453 1.245762 3 1 0 -1.014034 -0.585453 1.245762 4 1 0 0.000000 -0.950357 -1.089168 5 1 0 0.823033 0.475178 -1.089168 6 1 0 -0.823033 0.475178 -1.089168 7 5 0 0.000000 0.000000 0.932723 8 7 0 0.000000 0.000000 -0.718058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028069 0.000000 3 H 2.028069 2.028069 0.000000 4 H 3.154624 2.571637 2.571637 0.000000 5 H 2.571637 2.571637 3.154624 1.646066 0.000000 6 H 2.571637 3.154624 2.571637 1.646066 1.646066 7 B 1.212029 1.212029 1.212029 2.234105 2.234105 8 N 2.286397 2.286397 2.286397 1.020245 1.020245 6 7 8 6 H 0.000000 7 B 2.234105 0.000000 8 N 1.020245 1.650782 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 -1.170906 -1.239818 2 1 0 1.014034 0.585453 -1.239818 3 1 0 -1.014034 0.585453 -1.239818 4 1 0 0.000000 0.950357 1.095112 5 1 0 0.823033 -0.475178 1.095112 6 1 0 -0.823033 -0.475178 1.095112 7 5 0 0.000000 0.000000 -0.926780 8 7 0 0.000000 0.000000 0.724002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991640 17.7328508 17.7328508 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 40.5593477093 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= 1.09D-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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2246198817 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 -0.000689195 -0.000416147 2 1 -0.000596860 0.000344597 -0.000416147 3 1 0.000596860 0.000344597 -0.000416147 4 1 0.000000000 0.000911021 0.000753723 5 1 -0.000788968 -0.000455511 0.000753723 6 1 0.000788968 -0.000455511 0.000753723 7 5 0.000000000 0.000000000 0.004303119 8 7 0.000000000 0.000000000 -0.005315847 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315847 RMS 0.001484836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054678 RMS 0.000758240 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=-3.77D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.3894D+00 1.4475D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13620 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20739 0.35572 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50030 RFO step: Lambda=-5.96916656D-05 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.01564. Iteration 1 RMS(Cart)= 0.00210008 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 6.01D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R4 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R5 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R6 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R7 3.11953 0.00305 0.00039 0.01392 0.01432 3.13384 A1 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A2 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A3 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A4 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A5 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A6 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A7 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A8 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A9 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A10 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A11 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A12 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 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 0.003055 0.000015 NO RMS Force 0.000758 0.000010 NO Maximum Displacement 0.007226 0.000060 NO RMS Displacement 0.002099 0.000040 NO Predicted change in Energy=-2.988499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171530 1.246627 2 1 0 1.014575 -0.585765 1.246627 3 1 0 -1.014575 -0.585765 1.246627 4 1 0 0.000000 -0.950481 -1.090058 5 1 0 0.823140 0.475240 -1.090058 6 1 0 -0.823140 0.475240 -1.090058 7 5 0 0.000000 0.000000 0.936547 8 7 0 0.000000 0.000000 -0.721810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029149 0.000000 3 H 2.029149 2.029149 0.000000 4 H 3.156426 2.573417 2.573417 0.000000 5 H 2.573417 2.573417 3.156426 1.646281 0.000000 6 H 2.573417 3.156426 2.573417 1.646281 1.646281 7 B 1.211871 1.211871 1.211871 2.238424 2.238424 8 N 2.290682 2.290682 2.290682 1.019323 1.019323 6 7 8 6 H 0.000000 7 B 2.238424 0.000000 8 N 1.019323 1.658357 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 -1.171530 -1.241084 2 1 0 1.014575 0.585765 -1.241084 3 1 0 -1.014575 0.585765 -1.241084 4 1 0 0.000000 0.950481 1.095601 5 1 0 0.823140 -0.475240 1.095601 6 1 0 -0.823140 -0.475240 1.095601 7 5 0 0.000000 0.000000 -0.931004 8 7 0 0.000000 0.000000 0.727353 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443615 17.6278610 17.6278610 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 40.5011682097 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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2246655816 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 0.000000000 -0.000725962 -0.000362111 2 1 -0.000628701 0.000362981 -0.000362111 3 1 0.000628701 0.000362981 -0.000362111 4 1 0.000000000 0.000422953 0.000362395 5 1 -0.000366288 -0.000211476 0.000362395 6 1 0.000366288 -0.000211476 0.000362395 7 5 0.000000000 0.000000000 0.002667825 8 7 0.000000000 0.000000000 -0.002668677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668677 RMS 0.000845188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581491 RMS 0.000449534 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= 1.70D-02 DXNew= 1.3894D+00 5.1129D-02 Trust test= 1.53D+00 RLast= 1.70D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08537 0.15461 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31657 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48551855D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13221 -1.13221 Iteration 1 RMS(Cart)= 0.00226613 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 2.22D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R4 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R5 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R6 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R7 3.13384 0.00158 0.01621 0.00020 0.01641 3.15025 A1 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A2 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A3 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A4 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A5 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A6 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A7 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A8 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A9 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A10 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A11 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A12 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 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 0.001581 0.000015 NO RMS Force 0.000450 0.000010 NO Maximum Displacement 0.009114 0.000060 NO RMS Displacement 0.002266 0.000040 NO Predicted change in Energy=-2.141950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171130 1.246916 2 1 0 1.014229 -0.585565 1.246916 3 1 0 -1.014229 -0.585565 1.246916 4 1 0 0.000000 -0.950767 -1.090668 5 1 0 0.823388 0.475383 -1.090668 6 1 0 -0.823388 0.475383 -1.090668 7 5 0 0.000000 0.000000 0.941370 8 7 0 0.000000 0.000000 -0.725670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574166 2.574166 0.000000 5 H 2.574166 2.574166 3.157015 1.646776 0.000000 6 H 2.574166 3.157015 2.574166 1.646776 1.646776 7 B 1.210332 1.210332 1.210332 2.243465 2.243465 8 N 2.294044 2.294044 2.294044 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243465 0.000000 8 N 1.018421 1.667040 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 -1.171130 -1.241588 2 1 0 1.014229 0.585565 -1.241588 3 1 0 -1.014229 0.585565 -1.241588 4 1 0 0.000000 0.950767 1.095996 5 1 0 0.823388 -0.475383 1.095996 6 1 0 -0.823388 -0.475383 1.095996 7 5 0 0.000000 0.000000 -0.936042 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570260 17.5156660 17.5156660 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 40.4454331647 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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2246885640 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 0.000000000 -0.000219617 -0.000082562 2 1 -0.000190194 0.000109808 -0.000082562 3 1 0.000190194 0.000109808 -0.000082562 4 1 0.000000000 -0.000013802 -0.000052283 5 1 0.000011953 0.000006901 -0.000052283 6 1 -0.000011953 0.000006901 -0.000052283 7 5 0.000000000 0.000000000 0.000350085 8 7 0.000000000 0.000000000 0.000054452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350085 RMS 0.000111699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233346 RMS 0.000082952 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= 2.06D-02 DXNew= 1.3894D+00 6.1877D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08279 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19078 0.26637 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=-3.93696637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36774 -0.71871 0.35096 Iteration 1 RMS(Cart)= 0.00036950 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 5.70D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R2 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R3 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R4 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R5 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R6 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R7 3.15025 0.00010 0.00101 0.00034 0.00135 3.15160 A1 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A2 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A3 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A4 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A5 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A6 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A7 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A8 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A9 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A10 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A11 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A12 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 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 0.000233 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.001202 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-4.048907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170726 1.246961 2 1 0 1.013878 -0.585363 1.246961 3 1 0 -1.013878 -0.585363 1.246961 4 1 0 0.000000 -0.950735 -1.090899 5 1 0 0.823360 0.475367 -1.090899 6 1 0 -0.823360 0.475367 -1.090899 7 5 0 0.000000 0.000000 0.942006 8 7 0 0.000000 0.000000 -0.725748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027756 0.000000 3 H 2.027756 2.027756 0.000000 4 H 3.156926 2.574303 2.574303 0.000000 5 H 2.574303 2.574303 3.156926 1.646721 0.000000 6 H 2.574303 3.156926 2.574303 1.646721 1.646721 7 B 1.209792 1.209792 1.209792 2.244237 2.244237 8 N 2.293944 2.293944 2.293944 1.018446 1.018446 6 7 8 6 H 0.000000 7 B 2.244237 0.000000 8 N 1.018446 1.667754 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 -1.170726 -1.241518 2 1 0 1.013878 0.585363 -1.241518 3 1 0 -1.013878 0.585363 -1.241518 4 1 0 0.000000 0.950735 1.096342 5 1 0 0.823360 -0.475367 1.096342 6 1 0 -0.823360 -0.475367 1.096342 7 5 0 0.000000 0.000000 -0.936563 8 7 0 0.000000 0.000000 0.731191 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4895762 17.5066333 17.5066333 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 40.4425822655 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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2246890706 A.U. after 6 cycles NFock= 6 Conv=0.65D-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 -0.000007188 -0.000007395 2 1 -0.000006225 0.000003594 -0.000007395 3 1 0.000006225 0.000003594 -0.000007395 4 1 0.000000000 -0.000001484 -0.000025134 5 1 0.000001285 0.000000742 -0.000025134 6 1 -0.000001285 0.000000742 -0.000025134 7 5 0.000000000 0.000000000 0.000014283 8 7 0.000000000 0.000000000 0.000083303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083303 RMS 0.000019753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022034 RMS 0.000011430 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 1 2 3 4 5 6 7 DE= -5.07D-07 DEPred=-4.05D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.42D-03 DXMaxT set to 8.26D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05523 0.05523 0.06685 0.06685 Eigenvalues --- 0.08557 0.14059 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18530 0.25091 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33928 -0.44574 0.18772 -0.08126 Iteration 1 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.85D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28618 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R2 2.28618 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R3 2.28618 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R4 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R5 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R6 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R7 3.15160 -0.00001 -0.00013 -0.00001 -0.00014 3.15146 A1 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A2 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A3 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82558 A4 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A5 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82558 A6 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82558 A7 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A8 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A9 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A10 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A11 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A12 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 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 0.000022 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000247 0.000060 NO RMS Displacement 0.000074 0.000040 NO Predicted change in Energy=-1.155216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170717 1.246966 2 1 0 1.013870 -0.585358 1.246966 3 1 0 -1.013870 -0.585358 1.246966 4 1 0 0.000000 -0.950682 -1.090967 5 1 0 0.823315 0.475341 -1.090967 6 1 0 -0.823315 0.475341 -1.090967 7 5 0 0.000000 0.000000 0.942064 8 7 0 0.000000 0.000000 -0.725617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156939 2.574359 2.574359 0.000000 5 H 2.574359 2.574359 3.156939 1.646630 0.000000 6 H 2.574359 3.156939 2.574359 1.646630 1.646630 7 B 1.209770 1.209770 1.209770 2.244328 2.244328 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244328 0.000000 8 N 1.018468 1.667681 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 -1.170717 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 -1.013870 0.585358 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 0.823315 -0.475341 1.096466 6 1 0 -0.823315 -0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934757 17.5073990 17.5073990 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 40.4430751351 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\pm3412\Desktop\nh3bh3 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -83.2246890873 A.U. after 5 cycles NFock= 5 Conv=0.47D-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 0.000000811 0.000000381 2 1 0.000000702 -0.000000405 0.000000381 3 1 -0.000000702 -0.000000405 0.000000381 4 1 0.000000000 0.000000090 -0.000002518 5 1 -0.000000078 -0.000000045 -0.000002518 6 1 0.000000078 -0.000000045 -0.000002518 7 5 0.000000000 0.000000000 0.000004767 8 7 0.000000000 0.000000000 0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004767 RMS 0.000001397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005911 RMS 0.000001574 Search for a local minimum. Step number 8 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 7 8 DE= -1.67D-08 DEPred=-1.16D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.41D-04 DXMaxT set to 8.26D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05521 0.05521 0.06685 0.06685 Eigenvalues --- 0.08241 0.10663 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18540 0.26232 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05388 -0.01303 -0.05865 0.03702 -0.01923 Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 5.63D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15146 0.00001 0.00003 0.00000 0.00003 3.15149 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A8 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A9 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A10 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A11 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A12 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 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 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.398179D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8735 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8735 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8735 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5979 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5979 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.877 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.877 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0219 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.877 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0219 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0219 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) -60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 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 1.170717 1.246966 2 1 0 1.013870 -0.585358 1.246966 3 1 0 -1.013870 -0.585358 1.246966 4 1 0 0.000000 -0.950682 -1.090967 5 1 0 0.823315 0.475341 -1.090967 6 1 0 -0.823315 0.475341 -1.090967 7 5 0 0.000000 0.000000 0.942064 8 7 0 0.000000 0.000000 -0.725617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156939 2.574359 2.574359 0.000000 5 H 2.574359 2.574359 3.156939 1.646630 0.000000 6 H 2.574359 3.156939 2.574359 1.646630 1.646630 7 B 1.209770 1.209770 1.209770 2.244328 2.244328 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244328 0.000000 8 N 1.018468 1.667681 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 -1.170717 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 -1.013870 0.585358 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 0.823315 -0.475341 1.096466 6 1 0 -0.823315 -0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934757 17.5073990 17.5073990 ********************************************************************** 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 0.003406 -0.001442 -0.001442 2 H -0.020034 0.766689 -0.020034 -0.001442 -0.001442 0.003406 3 H -0.020034 -0.020034 0.766689 -0.001442 0.003406 -0.001442 4 H 0.003406 -0.001442 -0.001442 0.418936 -0.021356 -0.021356 5 H -0.001442 -0.001442 0.003406 -0.021356 0.418936 -0.021356 6 H -0.001442 0.003406 -0.001442 -0.021356 -0.021356 0.418936 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 7 8 1 H 0.417381 -0.027572 2 H 0.417381 -0.027572 3 H 0.417381 -0.027572 4 H -0.017555 0.338534 5 H -0.017555 0.338534 6 H -0.017555 0.338534 7 B 3.582093 0.182985 8 N 0.182985 6.475547 Mulliken charges: 1 1 H -0.116952 2 H -0.116952 3 H -0.116952 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035445 8 N -0.591418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315410 8 N 0.315410 Electronic spatial extent (au): = 117.9145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3848 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6741 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044307513508D+01 E-N=-2.729738878372D+02 KE= 8.236811637789D+01 Symmetry A' KE= 7.822528765697D+01 Symmetry A" KE= 4.142828720923D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PM3412|16 -Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||nh3bh3 opt||0,1|H,-0.000000006,1.170716773,1.2469658458 |H,1.0138704686,-0.5853583805,1.2469658458|H,-1.0138704626,-0.58535839 09,1.2469658458|H,0.0000000049,-0.9506823422,-1.0909665205|H,0.8233150 574,0.4753411762,-1.0909665205|H,-0.8233150622,0.4753411677,-1.0909665 205|B,0.,0.0000000006,0.9420637244|N,0.,0.0000000006,-0.7256172436||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=4.657e-009|RMSF= 1.397e-006|Dipole=0.,0.,-2.1892914|Quadrupole=0.1326633,0.1326633,-0.2 653266,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:52:41 2014.