Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2208. 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 11-Oct-2013 ****************************************** %chk=H:\3rdyearlab\NH3BH3 optimisation\CR1411_NJ3BH3_reopt.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 Reoptimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 -0.43919 0.84321 H -1.09677 0.94989 -0.04133 H -1.09676 -0.51069 -0.80198 H 1.24186 0.54114 -1.03844 H 1.24174 0.62878 0.98788 H 1.24175 -1.16992 0.05061 N -0.73127 0.00001 0. B 0.93678 -0.00001 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.2101 estimate D2E/DX2 ! ! R5 R(5,8) 1.2101 estimate D2E/DX2 ! ! R6 R(6,8) 1.2101 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8707 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8664 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0335 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.869 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0286 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0273 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8703 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8726 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.6022 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8747 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5969 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.598 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9886 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9906 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0104 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9844 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0136 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9854 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0135 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9885 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9875 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 -1.096868 -0.439186 0.843210 2 1 0 -1.096772 0.949887 -0.041325 3 1 0 -1.096759 -0.510690 -0.801982 4 1 0 1.241864 0.541138 -1.038440 5 1 0 1.241742 0.628782 0.987881 6 1 0 1.241752 -1.169923 0.050609 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646745 1.646780 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574992 2.575077 3.157625 2.028216 0.000000 6 H 2.575138 3.157648 2.574905 2.028240 2.028255 7 N 1.018605 1.018614 1.018611 2.294435 2.294349 8 B 2.244905 2.244852 2.244834 1.210080 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 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 -1.096868 0.449184 -0.837927 2 1 0 -1.096772 -0.950311 0.030025 3 1 0 -1.096759 0.501116 0.807999 4 1 0 1.241864 -0.553450 1.031931 5 1 0 1.241742 -0.616989 -0.995289 6 1 0 1.241752 1.170442 -0.036691 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667660 17.4992912 17.4991830 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 40.4347227777 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= 8.41D-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) = -83.2246889054 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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66861 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418966 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021356 0.418975 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766710 -0.020040 -0.020038 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766722 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020038 -0.020034 0.766718 7 N 0.338486 0.338482 0.338481 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017537 0.417340 0.417339 0.417339 7 8 1 H 0.338486 -0.017533 2 H 0.338482 -0.017536 3 H 0.338481 -0.017537 4 H -0.027538 0.417340 5 H -0.027547 0.417339 6 H -0.027546 0.417339 7 N 6.475910 0.182854 8 B 0.182854 3.582109 Mulliken charges: 1 1 H 0.302276 2 H 0.302278 3 H 0.302274 4 H -0.116954 5 H -0.116962 6 H -0.116960 7 N -0.591581 8 B 0.035627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315248 8 B -0.315248 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3944 YYY= -1.5850 ZZZ= -0.1496 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5847 YYZ= 0.1503 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7250 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0005 YYYX= 0.7808 YYYZ= -0.0001 ZZZX= 0.0745 ZZZY= 0.0000 XXYY= -23.5238 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.0744 ZZXY= -0.7808 N-N= 4.043472277771D+01 E-N=-2.729558889417D+02 KE= 8.236626906072D+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 0.000055721 0.000049297 -0.000084773 2 1 0.000052620 -0.000107368 0.000007317 3 1 0.000052475 0.000058640 0.000085253 4 1 -0.000052882 -0.000061660 0.000113691 5 1 -0.000043478 -0.000069762 -0.000105328 6 1 -0.000044919 0.000126058 -0.000003870 7 7 -0.000059735 0.000002011 -0.000016167 8 5 0.000040199 0.000002784 0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126058 RMS 0.000064969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138424 RMS 0.000062048 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 0.05426 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23944 0.23945 0.23945 Eigenvalues --- 0.44560 0.44560 0.44561 RFO step: Lambda=-3.89275366D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033074 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R2 1.92490 -0.00012 0.00000 -0.00027 -0.00027 1.92463 R3 1.92490 -0.00012 0.00000 -0.00026 -0.00026 1.92464 R4 2.28672 -0.00014 0.00000 -0.00058 -0.00058 2.28614 R5 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R6 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R7 3.15216 -0.00010 0.00000 -0.00051 -0.00051 3.15164 A1 1.88270 0.00001 0.00000 0.00005 0.00005 1.88274 A2 1.88262 0.00002 0.00000 0.00012 0.00012 1.88274 A3 1.93790 -0.00002 0.00000 -0.00012 -0.00012 1.93778 A4 1.88267 0.00001 0.00000 0.00007 0.00007 1.88274 A5 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93775 A6 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A7 1.98741 0.00002 0.00000 0.00012 0.00012 1.98753 A8 1.98745 0.00002 0.00000 0.00009 0.00009 1.98754 A9 1.82565 -0.00003 0.00000 -0.00018 -0.00018 1.82547 A10 1.98749 0.00001 0.00000 0.00007 0.00007 1.98756 A11 1.82556 -0.00001 0.00000 -0.00007 -0.00007 1.82549 A12 1.82558 -0.00002 0.00000 -0.00010 -0.00010 1.82548 D1 -3.14139 0.00000 0.00000 -0.00013 -0.00013 -3.14153 D2 -1.04703 0.00000 0.00000 -0.00012 -0.00012 -1.04715 D3 1.04738 0.00000 0.00000 -0.00011 -0.00011 1.04727 D4 -1.04693 0.00000 0.00000 -0.00019 -0.00019 -1.04712 D5 1.04743 0.00000 0.00000 -0.00018 -0.00018 1.04726 D6 -3.14134 0.00000 0.00000 -0.00017 -0.00017 -3.14151 D7 1.04743 0.00000 0.00000 -0.00017 -0.00017 1.04726 D8 -3.14139 0.00000 0.00000 -0.00015 -0.00015 -3.14155 D9 -1.04698 0.00000 0.00000 -0.00015 -0.00015 -1.04713 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.946376D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2101 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8707 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8664 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0335 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.869 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0286 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0273 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8703 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8726 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6022 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5969 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.598 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9886 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9906 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0104 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9844 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9854 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0135 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9885 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 -0.439186 0.843210 2 1 0 -1.096772 0.949887 -0.041325 3 1 0 -1.096759 -0.510690 -0.801982 4 1 0 1.241864 0.541138 -1.038440 5 1 0 1.241742 0.628782 0.987881 6 1 0 1.241752 -1.169923 0.050609 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646745 1.646780 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574992 2.575077 3.157625 2.028216 0.000000 6 H 2.575138 3.157648 2.574905 2.028240 2.028255 7 N 1.018605 1.018614 1.018611 2.294435 2.294349 8 B 2.244905 2.244852 2.244834 1.210080 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 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 -1.096868 0.449184 -0.837927 2 1 0 -1.096772 -0.950311 0.030025 3 1 0 -1.096759 0.501116 0.807999 4 1 0 1.241864 -0.553450 1.031931 5 1 0 1.241742 -0.616989 -0.995289 6 1 0 1.241752 1.170442 -0.036691 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667660 17.4992912 17.4991830 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CR1411|11 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine sc f=conver=9||NH3BH3 Reoptimisation||0,1|H,-1.096868,-0.439186,0.84321|H ,-1.096772,0.949887,-0.041325|H,-1.096759,-0.51069,-0.801982|H,1.24186 4,0.541138,-1.03844|H,1.241742,0.628782,0.987881|H,1.241752,-1.169923, 0.050609|N,-0.731268,0.000006,0.|B,0.936783,-0.00001,0.00001||Version= EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.605e-010|RMSF=6.497e- 005|Dipole=-2.1895651,0.0000099,-0.00007|Quadrupole=-0.2642834,0.13222 43,0.1320591,0.0000481,-0.0000823,-0.0000423|PG=C01 [X(B1H6N1)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 13:50:04 2013.