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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3BH3\NH3BH3_optimisation.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- BH3NH3_optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 -0.39324 0.8656 H -1.09676 0.9463 -0.09229 H -1.09678 -0.55305 -0.77336 H 1.24181 0.48459 -1.06601 H 1.2418 0.68092 0.95267 H 1.24175 -1.16552 0.11334 N -0.73126 0.00001 0. B 0.93677 -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) 1.668 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8699 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8652 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0329 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8696 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0286 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0291 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8693 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8722 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.6003 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8747 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.6003 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5984 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9867 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9892 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0135 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9838 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0136 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9837 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0161 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9864 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9837 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 -1.096853 -0.393240 0.865601 2 1 0 -1.096761 0.946299 -0.092286 3 1 0 -1.096783 -0.553047 -0.773362 4 1 0 1.241814 0.484590 -1.066014 5 1 0 1.241802 0.680923 0.952667 6 1 0 1.241745 -1.165521 0.113340 7 7 0 -0.731260 0.000008 0.000001 8 5 0 0.936772 -0.000012 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646736 1.646786 0.000000 4 H 3.157703 2.574928 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028236 2.028257 7 N 1.018610 1.018614 1.018610 2.294391 2.294383 8 B 2.244885 2.244834 2.244838 1.210081 1.210071 6 7 8 6 H 0.000000 7 N 2.294352 0.000000 8 B 1.210068 1.668032 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 -1.096853 0.395364 -0.864633 2 1 0 -1.096761 -0.946523 0.089962 3 1 0 -1.096783 0.551147 0.774717 4 1 0 1.241814 -0.487206 1.064822 5 1 0 1.241802 -0.678582 -0.954335 6 1 0 1.241745 1.165796 -0.110478 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670306 17.4995485 17.4994102 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4348684332 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246892322 A.U. after 11 cycles Convg = 0.6206D-08 -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 0.10579 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 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 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766730 -0.020040 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766711 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729 7 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417335 0.417341 0.417336 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017537 3 H 0.338483 -0.017537 4 H -0.027541 0.417335 5 H -0.027543 0.417341 6 H -0.027547 0.417336 7 N 6.475903 0.182861 8 B 0.182861 3.582096 Mulliken atomic charges: 1 1 H 0.302273 2 H 0.302279 3 H 0.302278 4 H -0.116966 5 H -0.116957 6 H -0.116967 7 N -0.591580 8 B 0.035641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315249 8 B -0.315249 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= -0.0001 Z= 0.0000 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3946 YYY= -1.5284 ZZZ= -0.4459 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5280 YYZ= 0.4461 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0003 XXXZ= 0.0002 YYYX= 0.7526 YYYZ= 0.0000 ZZZX= 0.2202 ZZZY= 0.0000 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2203 ZZXY= -0.7528 N-N= 4.043486843318D+01 E-N=-2.729561718892D+02 KE= 8.236627295522D+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 0.000062188 0.000043101 -0.000098036 2 1 0.000064555 -0.000110225 0.000011245 3 1 0.000052349 0.000069500 0.000078915 4 1 -0.000051656 -0.000052339 0.000117629 5 1 -0.000045681 -0.000074124 -0.000096751 6 1 -0.000053077 0.000125367 -0.000006093 7 7 -0.000085649 0.000005720 0.000008523 8 5 0.000056972 -0.000007000 -0.000015432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125367 RMS 0.000068102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137249 RMS 0.000063130 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 0.19631 0.23944 0.23945 0.23945 Eigenvalues --- 0.44560 0.44561 0.44561 RFO step: Lambda=-4.07620158D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045871 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92489 -0.00012 0.00000 -0.00027 -0.00027 1.92462 R2 1.92490 -0.00013 0.00000 -0.00029 -0.00029 1.92461 R3 1.92489 -0.00012 0.00000 -0.00026 -0.00026 1.92464 R4 2.28672 -0.00014 0.00000 -0.00057 -0.00057 2.28615 R5 2.28670 -0.00013 0.00000 -0.00053 -0.00053 2.28617 R6 2.28670 -0.00014 0.00000 -0.00057 -0.00057 2.28613 R7 3.15212 -0.00009 0.00000 -0.00048 -0.00048 3.15165 A1 1.88269 0.00002 0.00000 0.00012 0.00012 1.88281 A2 1.88260 0.00002 0.00000 0.00013 0.00013 1.88273 A3 1.93789 -0.00002 0.00000 -0.00011 -0.00011 1.93778 A4 1.88268 0.00001 0.00000 0.00006 0.00006 1.88274 A5 1.93781 -0.00002 0.00000 -0.00012 -0.00012 1.93770 A6 1.93782 -0.00001 0.00000 -0.00006 -0.00006 1.93776 A7 1.98739 0.00002 0.00000 0.00011 0.00011 1.98751 A8 1.98744 0.00002 0.00000 0.00017 0.00017 1.98762 A9 1.82562 -0.00002 0.00000 -0.00015 -0.00015 1.82547 A10 1.98749 0.00002 0.00000 0.00007 0.00007 1.98756 A11 1.82562 -0.00002 0.00000 -0.00015 -0.00015 1.82547 A12 1.82559 -0.00002 0.00000 -0.00014 -0.00014 1.82544 D1 -3.14136 0.00000 0.00000 -0.00066 -0.00066 3.14117 D2 -1.04701 0.00000 0.00000 -0.00066 -0.00066 -1.04767 D3 1.04743 0.00000 0.00000 -0.00072 -0.00072 1.04671 D4 -1.04692 0.00000 0.00000 -0.00065 -0.00065 -1.04757 D5 1.04744 0.00000 0.00000 -0.00066 -0.00066 1.04677 D6 -3.14131 0.00000 0.00000 -0.00072 -0.00072 3.14116 D7 1.04748 0.00000 0.00000 -0.00070 -0.00070 1.04678 D8 -3.14136 0.00000 0.00000 -0.00071 -0.00071 3.14112 D9 -1.04691 -0.00001 0.00000 -0.00076 -0.00076 -1.04767 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.038100D-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) 1.668 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8699 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8652 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0329 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8696 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0286 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0291 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8693 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8722 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6003 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6003 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5984 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0133 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9892 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0135 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9838 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0163 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0161 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0136 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096853 -0.393240 0.865601 2 1 0 -1.096761 0.946299 -0.092286 3 1 0 -1.096783 -0.553047 -0.773362 4 1 0 1.241814 0.484590 -1.066014 5 1 0 1.241802 0.680923 0.952667 6 1 0 1.241745 -1.165521 0.113340 7 7 0 -0.731260 0.000008 0.000001 8 5 0 0.936772 -0.000012 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646736 1.646786 0.000000 4 H 3.157703 2.574928 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028236 2.028257 7 N 1.018610 1.018614 1.018610 2.294391 2.294383 8 B 2.244885 2.244834 2.244838 1.210081 1.210071 6 7 8 6 H 0.000000 7 N 2.294352 0.000000 8 B 1.210068 1.668032 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 -1.096853 0.395364 -0.864633 2 1 0 -1.096761 -0.946523 0.089962 3 1 0 -1.096783 0.551147 0.774717 4 1 0 1.241814 -0.487206 1.064822 5 1 0 1.241802 -0.678582 -0.954335 6 1 0 1.241745 1.165796 -0.110478 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670306 17.4995485 17.4994102 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AJG110|20-Feb-2013|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||BH3NH3_optimisation||0,1|H,- 1.096853,-0.39324,0.865601|H,-1.096761,0.946299,-0.092286|H,-1.096783, -0.553047,-0.773362|H,1.241814,0.48459,-1.066014|H,1.241802,0.680923,0 .952667|H,1.241745,-1.165521,0.11334|N,-0.73126,0.000008,0.000001|B,0. 936772,-0.000012,0.00001||Version=EM64W-G09RevC.01|State=1-A|HF=-83.22 46892|RMSD=6.206e-009|RMSF=6.810e-005|Dipole=-2.1895983,0.0000227,-0.0 00013|Quadrupole=-0.2642739,0.1322517,0.1320222,0.0000881,-0.0000026,- 0.0000118|PG=C01 [X(B1H6N1)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 18:52:25 2013.