Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5024. 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 14-Nov-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rrl12\3rd Year Chemistry\Computational Lab\RL_NH3BH3_O pt\RL_NH3BH3 Optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.11531 0.3559 H -1.24148 -0.24944 -1.14384 H -1.24148 -0.86587 0.78794 H 1.0965 -0.90568 -0.289 H 1.09651 0.70312 -0.63984 H 1.09651 0.20255 0.92884 B -0.93659 0. 0. N 0.73112 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 estimate D2E/DX2 ! ! R2 R(2,7) 1.2098 estimate D2E/DX2 ! ! R3 R(3,7) 1.2098 estimate D2E/DX2 ! ! R4 R(4,8) 1.0185 estimate D2E/DX2 ! ! R5 R(5,8) 1.0185 estimate D2E/DX2 ! ! R6 R(6,8) 1.0185 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.874 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8741 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5972 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.874 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5973 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5972 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8749 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8749 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0237 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8748 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.024 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0241 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) -179.9999 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9999 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 -1.241476 1.115312 0.355897 2 1 0 -1.241479 -0.249439 -1.143837 3 1 0 -1.241479 -0.865872 0.787940 4 1 0 1.096503 -0.905681 -0.289004 5 1 0 1.096509 0.703122 -0.639839 6 1 0 1.096510 0.202554 0.928841 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574406 2.574408 3.156974 1.646612 0.000000 6 H 2.574407 3.156974 2.574409 1.646612 1.646610 7 B 1.209767 1.209769 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 0.493393 1.198922 1.109502 2 1 0 -1.148912 0.019318 1.261540 3 1 0 0.702026 -0.805950 1.330210 4 1 0 -0.401760 -0.983358 -0.988784 5 1 0 -0.571177 0.644680 -1.168012 6 1 0 0.931858 -0.025471 -1.112249 7 5 0 0.011695 0.103680 0.930759 8 7 0 -0.009129 -0.080934 -0.726572 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939522 17.5068088 17.5068065 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 40.4427052150 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) = -83.2246890298 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020035 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020035 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582082 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0695 Y= -0.6160 Z= -5.5300 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5801 ZZ= -16.1018 XY= -0.0007 XZ= -0.0066 YZ= -0.0588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1782 YY= 0.1717 ZZ= -0.3499 XY= -0.0007 XZ= -0.0066 YZ= -0.0588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2120 YYY= -3.1532 ZZZ= -18.3428 XYY= -1.5989 XXY= -0.4180 XXZ= -8.1272 XZZ= -0.0451 YZZ= -0.2586 YYZ= -7.9123 XYZ= 0.1691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3333 YYYY= -35.0710 ZZZZ= -105.7819 XXXY= -0.1416 XXXZ= -1.1903 YYYX= 0.1979 YYYZ= -3.7705 ZZZX= -0.4235 ZZZY= -3.9608 XXYY= -11.6120 XXZZ= -23.2948 YYZZ= -23.5791 XXYZ= -1.5621 YYXZ= 0.5654 ZZXY= -0.1730 N-N= 4.044270521500D+01 E-N=-2.729731461641D+02 KE= 8.236808828311D+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 -0.000001051 0.000001158 0.000000172 2 1 -0.000000126 -0.000000041 -0.000000451 3 1 -0.000000456 -0.000000038 0.000000202 4 1 -0.000001604 0.000000126 0.000000071 5 1 -0.000001589 0.000000463 -0.000000851 6 1 -0.000001825 0.000000231 0.000001099 7 5 0.000003124 -0.000000780 0.000000100 8 7 0.000003527 -0.000001119 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001974 RMS 0.000000935 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 --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000689 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 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 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 3.15152 0.00000 0.00000 -0.00001 -0.00001 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A8 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93774 0.00000 0.00000 -0.00001 -0.00001 1.93772 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D3 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D9 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-7.212973D-11 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) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8741 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8748 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -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) 180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9999 -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 -1.241476 1.115312 0.355897 2 1 0 -1.241479 -0.249439 -1.143837 3 1 0 -1.241479 -0.865872 0.787940 4 1 0 1.096503 -0.905681 -0.289004 5 1 0 1.096509 0.703122 -0.639839 6 1 0 1.096510 0.202554 0.928841 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574406 2.574408 3.156974 1.646612 0.000000 6 H 2.574407 3.156974 2.574409 1.646612 1.646610 7 B 1.209767 1.209769 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 1.241476 1.068722 -0.477928 2 1 0 1.241479 -0.120463 1.164505 3 1 0 1.241479 -0.948260 -0.686577 4 1 0 -1.096503 -0.867848 0.388099 5 1 0 -1.096509 0.770024 0.557528 6 1 0 -1.096510 0.097820 -0.945624 7 5 0 0.936589 0.000001 0.000000 8 7 0 -0.731123 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939522 17.5068088 17.5068065 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|RRL12|14- Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||NH3BH3 Optimisation||0,1|H,-1.241476,1.1153 12,0.355897|H,-1.241479,-0.249439,-1.143837|H,-1.241479,-0.865872,0.78 794|H,1.096503,-0.905681,-0.289004|H,1.096509,0.703122,-0.639839|H,1.0 9651,0.202554,0.928841|B,-0.936589,0.000001,0.|N,0.731123,0.,0.||Versi on=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=3.943e-010|RMSF=1.255 e-006|Dipole=2.1893017,-0.000002,-0.0000011|Quadrupole=-0.2650977,0.13 2552,0.1325457,0.0000015,0.0000024,0.0000031|PG=C01 [X(B1H6N1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 16:40:32 2014.