Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3116. 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 17-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_OPT3.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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 OPT3 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.46059 -1.07541 -0.85871 H -1.09555 -0.54255 -0.78195 H 0.08256 0.43993 -1.38046 H -0.58547 1.28535 0.95757 H -0.11991 -0.5807 1.60008 H 1.33083 0.62919 0.86304 N -0.12278 -0.26184 -0.6715 B 0.15728 0.33542 0.86019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 estimate D2E/DX2 ! ! R2 R(2,7) 1.0185 estimate D2E/DX2 ! ! R3 R(3,7) 1.0185 estimate D2E/DX2 ! ! R4 R(4,8) 1.2098 estimate D2E/DX2 ! ! R5 R(5,8) 1.2098 estimate D2E/DX2 ! ! R6 R(6,8) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.878 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.878 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0212 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8781 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0209 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0208 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8734 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8734 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5979 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8735 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5981 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5978 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9992 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9992 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0009 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9992 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0008 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9991 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0008 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9992 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9991 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 0.460594 -1.075413 -0.858711 2 1 0 -1.095547 -0.542550 -0.781953 3 1 0 0.082556 0.439934 -1.380463 4 1 0 -0.585472 1.285351 0.957570 5 1 0 -0.119909 -0.580703 1.600079 6 1 0 1.330835 0.629187 0.863039 7 7 0 -0.122781 -0.261840 -0.671504 8 5 0 0.157282 0.335415 0.860193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646636 0.000000 3 H 1.646637 1.646637 0.000000 4 H 3.156950 2.574362 2.574372 0.000000 5 H 2.574368 2.574374 3.156948 2.027738 0.000000 6 H 2.574374 3.156944 2.574358 2.027738 2.027737 7 N 1.018466 1.018465 1.018466 2.293854 2.293855 8 B 2.244341 2.244337 2.244336 1.209770 1.209768 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209767 1.667706 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.213380 -0.217617 -0.765765 2 1 0 -0.865060 -0.958097 0.663141 3 1 0 -1.129731 0.666579 0.620819 4 1 0 1.388138 0.251133 0.960130 5 1 0 1.285131 -0.837677 -0.747384 6 1 0 0.959203 1.163017 -0.799472 7 7 0 -0.713078 -0.113165 0.115178 8 5 0 0.913449 0.144964 -0.147544 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933789 17.5070360 17.5070339 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4428701274 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246890836 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27052 2.27052 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72446 2.90681 2.90681 3.04080 3.16381 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40200 3.40200 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418932 -0.021356 -0.021356 0.003405 -0.001442 -0.001442 2 H -0.021356 0.418932 -0.021356 -0.001442 -0.001442 0.003405 3 H -0.021356 -0.021356 0.418931 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766685 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338535 0.338535 0.338535 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017555 -0.017555 0.417381 0.417381 0.417381 7 8 1 H 0.338535 -0.017554 2 H 0.338535 -0.017555 3 H 0.338535 -0.017555 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475557 0.182979 8 B 0.182979 3.582097 Mulliken charges: 1 1 H 0.302277 2 H 0.302277 3 H 0.302278 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591428 8 B 0.035443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315405 8 B -0.315405 Electronic spatial extent (au): = 117.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4272 Y= -0.8613 Z= 0.8766 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0827 YY= -15.5862 ZZ= -15.5867 XY= -0.0808 XZ= 0.0823 YZ= 0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3308 YY= 0.1657 ZZ= 0.1652 XY= -0.0808 XZ= 0.0823 YZ= 0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1998 YYY= -3.5081 ZZZ= 2.2798 XYY= -7.5588 XXY= -0.4572 XXZ= 0.3943 XZZ= -7.9842 YZZ= -1.3897 YYZ= 2.7761 XYZ= -0.4081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.1762 YYYY= -36.0930 ZZZZ= -36.5582 XXXY= -5.3469 XXXZ= 5.5444 YYYX= -5.6330 YYYZ= 0.5543 ZZZX= 6.2525 ZZZY= 0.9637 XXYY= -23.3999 XXZZ= -23.0074 YYZZ= -11.7574 XXYZ= 0.5419 YYXZ= 1.1826 ZZXY= -1.7727 N-N= 4.044287012743D+01 E-N=-2.729734826208D+02 KE= 8.236810800760D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000150 -0.000002049 -0.000004205 2 1 -0.000001342 -0.000001331 -0.000004003 3 1 -0.000000598 -0.000001466 -0.000004123 4 1 -0.000000531 0.000000148 -0.000000528 5 1 -0.000000313 -0.000001133 0.000000211 6 1 0.000001370 -0.000000136 -0.000000258 7 7 0.000001513 0.000004814 0.000011720 8 5 0.000000052 0.000001153 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011720 RMS 0.000003099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003973 RMS 0.000001923 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19649 0.23966 0.23966 0.23966 Eigenvalues --- 0.44584 0.44584 0.44584 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00000 0.00000 0.00001 0.00001 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88283 0.00000 0.00000 -0.00002 -0.00002 1.88280 A2 1.88283 0.00000 0.00000 -0.00003 -0.00003 1.88280 A3 1.93768 0.00000 0.00000 0.00002 0.00002 1.93771 A4 1.88283 0.00000 0.00000 -0.00002 -0.00002 1.88280 A5 1.93768 0.00000 0.00000 0.00002 0.00002 1.93770 A6 1.93768 0.00000 0.00000 0.00002 0.00002 1.93770 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A9 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82558 A12 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D4 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04718 D5 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D8 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D9 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.956782D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.878 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.878 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0212 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8781 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0209 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0208 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8734 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8734 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5979 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8735 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5981 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5978 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9992 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9992 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0009 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9992 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0008 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9991 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0008 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9992 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.460594 -1.075413 -0.858711 2 1 0 -1.095547 -0.542550 -0.781953 3 1 0 0.082556 0.439934 -1.380463 4 1 0 -0.585472 1.285351 0.957570 5 1 0 -0.119909 -0.580703 1.600079 6 1 0 1.330835 0.629187 0.863039 7 7 0 -0.122781 -0.261840 -0.671504 8 5 0 0.157282 0.335415 0.860193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646636 0.000000 3 H 1.646637 1.646637 0.000000 4 H 3.156950 2.574362 2.574372 0.000000 5 H 2.574368 2.574374 3.156948 2.027738 0.000000 6 H 2.574374 3.156944 2.574358 2.027738 2.027737 7 N 1.018466 1.018465 1.018466 2.293854 2.293855 8 B 2.244341 2.244337 2.244336 1.209770 1.209768 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209767 1.667706 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096468 -0.691911 -0.651966 2 1 0 -1.096462 -0.218664 0.925198 3 1 0 -1.096462 0.910578 -0.273229 4 1 0 1.241479 0.852039 0.802873 5 1 0 1.241481 -1.121327 0.336449 6 1 0 1.241475 0.269290 -1.139323 7 7 0 -0.731131 0.000000 0.000000 8 5 0 0.936575 -0.000001 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933789 17.5070360 17.5070339 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JS4211|17 -Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine sc f=conver=9||NH3BH3 OPT3||0,1|H,0.46059385,-1.07541294,-0.85871077|H,-1 .09554723,-0.54254974,-0.78195318|H,0.08255574,0.43993364,-1.38046282| H,-0.58547229,1.28535061,0.9575702|H,-0.11990902,-0.58070298,1.6000790 4|H,1.3308349,0.62918684,0.86303933|N,-0.12278062,-0.26184025,-0.67150 376|B,0.15728168,0.33541527,0.8601929||Version=EM64W-G09RevD.01|State= 1-A|HF=-83.2246891|RMSD=3.566e-010|RMSF=3.099e-006|Dipole=-0.3676497,- 0.7840428,-2.0107206|Quadrupole=0.1214649,0.0816386,-0.2031035,-0.0239 394,-0.0614016,-0.1309393|PG=C01 [X(B1H6N1)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 11:22:22 2013.