Entering Link 1 = C:\G09W\l1.exe PID= 2608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 18-Jan-2013 ****************************************** %chk=H:\3rdyearlab\NH3BH3OPT6-31G.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; ------------------- NH3BH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24129 0.97336 0.65074 H 1.24139 -1.05026 0.5175 H 1.24135 0.07696 -1.1683 H -1.09688 -0.79066 -0.52777 H -1.09695 -0.06173 0.94859 H -1.09681 0.85242 -0.42083 B 0.93725 -0.00001 0.00003 N -0.73137 -0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 estimate D2E/DX2 ! ! R2 R(2,7) 1.2097 estimate D2E/DX2 ! ! R3 R(3,7) 1.2097 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) 1.6686 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.9099 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.9001 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5576 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9024 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5624 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5586 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8652 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8711 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.032 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8652 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0338 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0278 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9596 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9598 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0372 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9527 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0471 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9559 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0462 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.954 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.957 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 1.241288 0.973359 0.650741 2 1 0 1.241385 -1.050257 0.517500 3 1 0 1.241354 0.076956 -1.168295 4 1 0 -1.096880 -0.790662 -0.527774 5 1 0 -1.096945 -0.061731 0.948590 6 1 0 -1.096808 0.852418 -0.420830 7 5 0 0.937245 -0.000009 0.000027 8 7 0 -0.731374 -0.000006 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027998 0.000000 3 H 2.027913 2.027933 0.000000 4 H 3.157166 2.574387 2.574950 0.000000 5 H 2.574385 2.575036 3.157226 1.646509 0.000000 6 H 2.574798 3.157179 2.574305 1.646557 1.646505 7 B 1.209676 1.209670 1.209703 2.245300 2.245331 8 N 2.293973 2.294040 2.294008 1.018463 1.018475 6 7 8 6 H 0.000000 7 B 2.245245 0.000000 8 N 1.018459 1.668619 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 1.241288 -0.972676 -0.651762 2 1 0 1.241385 1.050799 -0.516397 3 1 0 1.241354 -0.078182 1.168214 4 1 0 -1.096880 0.790107 0.528603 5 1 0 -1.096945 0.062726 -0.948525 6 1 0 -1.096808 -0.852859 0.419935 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4882106 17.4945964 17.4944050 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 40.4352420152 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) = -83.2246897535 A.U. after 11 cycles Convg = 0.6273D-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 -- -14.41331 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50372 -0.34676 -0.26710 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22072 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65285 0.65287 0.66871 0.78879 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95676 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18502 1.44150 1.54898 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76078 1.76081 2.00531 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18125 2.27053 2.27056 2.29433 Alpha virt. eigenvalues -- 2.44339 2.44343 2.44758 2.69184 2.69189 Alpha virt. eigenvalues -- 2.72480 2.90677 2.90680 3.04094 3.16384 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766683 -0.020039 -0.020048 0.003400 -0.001440 -0.001432 2 H -0.020039 0.766668 -0.020048 -0.001438 -0.001433 0.003399 3 H -0.020048 -0.020048 0.766708 -0.001434 0.003400 -0.001440 4 H 0.003400 -0.001438 -0.001434 0.418978 -0.021363 -0.021358 5 H -0.001440 -0.001433 0.003400 -0.021363 0.418992 -0.021363 6 H -0.001432 0.003399 -0.001440 -0.021358 -0.021363 0.418973 7 B 0.417388 0.417390 0.417382 -0.017510 -0.017508 -0.017511 8 N -0.027565 -0.027560 -0.027561 0.338505 0.338503 0.338510 7 8 1 H 0.417388 -0.027565 2 H 0.417390 -0.027560 3 H 0.417382 -0.027561 4 H -0.017510 0.338505 5 H -0.017508 0.338503 6 H -0.017511 0.338510 7 B 3.581756 0.182668 8 N 0.182668 6.476250 Mulliken atomic charges: 1 1 H -0.116948 2 H -0.116939 3 H -0.116959 4 H 0.302220 5 H 0.302212 6 H 0.302221 7 B 0.035944 8 N -0.591751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314902 8 N 0.314902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5620 Y= 0.0000 Z= 0.0000 Tot= 5.5620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1048 YY= -15.5733 ZZ= -15.5738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3542 YY= 0.1773 ZZ= 0.1769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3849 YYY= -0.3142 ZZZ= -1.5592 XYY= -8.1054 XXY= 0.0002 XXZ= -0.0005 XZZ= -8.1055 YZZ= 0.3142 YYZ= 1.5593 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7178 YYYY= -34.2843 ZZZZ= -34.2841 XXXY= -0.0005 XXXZ= 0.0003 YYYX= 0.1533 YYYZ= -0.0001 ZZZX= 0.7684 ZZZY= 0.0000 XXYY= -23.5218 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= 0.0001 YYXZ= -0.7686 ZZXY= -0.1533 N-N= 4.043524201523D+01 E-N=-2.729586878537D+02 KE= 8.236782096371D+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 0.000053560 0.000014853 0.000014960 2 1 0.000044598 -0.000011380 0.000017485 3 1 0.000038021 0.000001866 -0.000006398 4 1 0.000017213 -0.000004793 -0.000009612 5 1 0.000041199 -0.000003072 0.000001825 6 1 0.000022887 0.000003303 -0.000014241 7 5 -0.000270433 -0.000005836 -0.000030245 8 7 0.000052956 0.000005060 0.000026226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270433 RMS 0.000060445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134254 RMS 0.000038105 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 0.06609 0.06609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19600 0.23970 0.23972 0.23973 Eigenvalues --- 0.44582 0.44584 0.44585 RFO step: Lambda=-2.29855487D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017589 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28596 0.00003 0.00000 0.00015 0.00015 2.28610 R2 2.28594 0.00003 0.00000 0.00012 0.00012 2.28606 R3 2.28601 0.00001 0.00000 0.00006 0.00006 2.28607 R4 1.92462 0.00000 0.00000 0.00001 0.00001 1.92463 R5 1.92464 -0.00001 0.00000 -0.00003 -0.00003 1.92461 R6 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 R7 3.15323 -0.00013 0.00000 -0.00068 -0.00068 3.15255 A1 1.98810 -0.00005 0.00000 -0.00037 -0.00037 1.98773 A2 1.98793 -0.00004 0.00000 -0.00026 -0.00026 1.98767 A3 1.82487 0.00006 0.00000 0.00038 0.00038 1.82525 A4 1.98797 -0.00004 0.00000 -0.00020 -0.00020 1.98777 A5 1.82496 0.00005 0.00000 0.00032 0.00032 1.82528 A6 1.82489 0.00005 0.00000 0.00035 0.00035 1.82525 A7 1.88260 0.00003 0.00000 0.00018 0.00018 1.88278 A8 1.88271 0.00002 0.00000 0.00007 0.00007 1.88278 A9 1.93787 -0.00002 0.00000 -0.00013 -0.00013 1.93775 A10 1.88260 0.00003 0.00000 0.00025 0.00025 1.88285 A11 1.93791 -0.00004 0.00000 -0.00022 -0.00022 1.93769 A12 1.93780 -0.00002 0.00000 -0.00013 -0.00013 1.93767 D1 -3.14089 0.00000 0.00000 -0.00004 -0.00004 -3.14092 D2 -1.04650 0.00000 0.00000 -0.00004 -0.00004 -1.04653 D3 1.04785 0.00001 0.00000 0.00005 0.00005 1.04789 D4 -1.04637 -0.00001 0.00000 -0.00014 -0.00014 -1.04652 D5 1.04802 -0.00001 0.00000 -0.00014 -0.00014 1.04788 D6 -3.14082 0.00000 0.00000 -0.00006 -0.00006 -3.14088 D7 1.04800 0.00000 0.00000 -0.00007 -0.00007 1.04794 D8 -3.14079 0.00000 0.00000 -0.00007 -0.00007 -3.14086 D9 -1.04645 0.00000 0.00000 0.00001 0.00001 -1.04643 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.149280D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -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) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9099 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.9001 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5576 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9024 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5624 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5586 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8652 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8711 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.032 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8652 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0338 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0278 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9596 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9598 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0372 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9527 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0471 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9559 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0462 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.954 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241288 0.973359 0.650741 2 1 0 1.241385 -1.050257 0.517500 3 1 0 1.241354 0.076956 -1.168295 4 1 0 -1.096880 -0.790662 -0.527774 5 1 0 -1.096945 -0.061731 0.948590 6 1 0 -1.096808 0.852418 -0.420830 7 5 0 0.937245 -0.000009 0.000027 8 7 0 -0.731374 -0.000006 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027998 0.000000 3 H 2.027913 2.027933 0.000000 4 H 3.157166 2.574387 2.574950 0.000000 5 H 2.574385 2.575036 3.157226 1.646509 0.000000 6 H 2.574798 3.157179 2.574305 1.646557 1.646505 7 B 1.209676 1.209670 1.209703 2.245300 2.245331 8 N 2.293973 2.294040 2.294008 1.018463 1.018475 6 7 8 6 H 0.000000 7 B 2.245245 0.000000 8 N 1.018459 1.668619 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 1.241288 -0.972676 -0.651762 2 1 0 1.241385 1.050799 -0.516397 3 1 0 1.241354 -0.078182 1.168214 4 1 0 -1.096880 0.790107 0.528603 5 1 0 -1.096945 0.062726 -0.948525 6 1 0 -1.096808 -0.852859 0.419935 7 5 0 0.937245 0.000009 -0.000027 8 7 0 -0.731374 0.000006 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4882106 17.4945964 17.4944050 1|1|UNPC-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|OC410|18-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisation||0,1|H,1. 241288,0.973359,0.650741|H,1.241385,-1.050257,0.5175|H,1.241354,0.0769 56,-1.168295|H,-1.09688,-0.790662,-0.527774|H,-1.096945,-0.061731,0.94 859|H,-1.096808,0.852418,-0.42083|B,0.937245,-0.000009,0.000027|N,-0.7 31374,-0.000006,-0.000009||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2 246898|RMSD=6.273e-009|RMSF=6.045e-005|Dipole=-2.1882759,-0.0000013,0. 0000181|Quadrupole=-0.263327,0.1318378,0.1314892,0.0000273,-0.0000362, -0.000012|PG=C01 [X(B1H6N1)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 15:50:45 2013.