Entering Link 1 = C:\G09W\l1.exe PID= 4176. 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 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\BH3\NH3BH3\NH3BH3_OPTIMISATION _v2.chk ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=-5,75=-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=-5,75=-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_v2 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 0.39536 -0.86463 H -1.09676 -0.94652 0.08996 H -1.09678 0.55115 0.77472 H 1.24181 -0.48721 1.06482 H 1.2418 -0.67858 -0.95434 H 1.24175 1.1658 -0.11048 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) 107.8651 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0329 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8697 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) 113.8748 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) -59.9839 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 0.395364 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646735 1.646786 0.000000 4 H 3.157703 2.574929 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028237 2.028257 7 N 1.018610 1.018614 1.018610 2.294391 2.294382 8 B 2.244885 2.244834 2.244838 1.210082 1.210070 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 0.398532 -0.863177 2 1 0 -1.096761 -0.946847 0.086490 3 1 0 -1.096783 0.548302 0.776733 4 1 0 1.241814 -0.491108 1.063028 5 1 0 1.241802 -0.675077 -0.956817 6 1 0 1.241745 1.166193 -0.106202 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670161 17.4995488 17.4994091 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 40.4348667880 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2764934. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888936 A.U. after 11 cycles Convg = 0.3795D-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 0.10580 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 0.66861 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 2.00515 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 0.418973 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021356 0.418972 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766721 -0.020041 -0.020037 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766712 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020037 -0.020034 0.766719 7 N 0.338483 0.338482 0.338483 -0.027542 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417338 0.417340 0.417338 7 8 1 H 0.338483 -0.017535 2 H 0.338482 -0.017537 3 H 0.338483 -0.017537 4 H -0.027542 0.417338 5 H -0.027543 0.417340 6 H -0.027547 0.417338 7 N 6.475898 0.182859 8 B 0.182859 3.582111 Mulliken atomic charges: 1 1 H 0.302274 2 H 0.302279 3 H 0.302276 4 H -0.116960 5 H -0.116956 6 H -0.116961 7 N -0.591574 8 B 0.035622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315255 8 B -0.315255 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= 0.0000 Z= 0.0001 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= -0.3554 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5332 ZZZ= -0.4290 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1089 YZZ= 1.5328 YYZ= 0.4292 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7239 YYYY= -34.2976 ZZZZ= -34.2972 XXXY= -0.0003 XXXZ= 0.0003 YYYX= 0.7551 YYYZ= 0.0000 ZZZX= 0.2120 ZZZY= 0.0000 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2120 ZZXY= -0.7552 N-N= 4.043486678798D+01 E-N=-2.729561695519D+02 KE= 8.236627387971D+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 0.000056525 -0.000046172 0.000089437 2 1 0.000052100 0.000107169 -0.000011253 3 1 0.000054283 -0.000063724 -0.000079129 4 1 -0.000050888 0.000056295 -0.000117503 5 1 -0.000047822 0.000075579 0.000101323 6 1 -0.000044853 -0.000125702 0.000009701 7 7 -0.000065070 -0.000000797 0.000003440 8 5 0.000045725 -0.000002648 0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125702 RMS 0.000065517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138866 RMS 0.000062106 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=-3.89314219D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033396 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 1.92489 -0.00011 0.00000 -0.00026 -0.00026 1.92464 R2 1.92490 -0.00012 0.00000 -0.00027 -0.00027 1.92463 R3 1.92489 -0.00011 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 3.15212 -0.00010 0.00000 -0.00050 -0.00050 3.15163 A1 1.88269 0.00001 0.00000 0.00006 0.00006 1.88274 A2 1.88260 0.00002 0.00000 0.00013 0.00013 1.88273 A3 1.93789 -0.00002 0.00000 -0.00010 -0.00010 1.93779 A4 1.88268 0.00001 0.00000 0.00006 0.00006 1.88274 A5 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93776 A6 1.93782 -0.00001 0.00000 -0.00007 -0.00007 1.93775 A7 1.98739 0.00002 0.00000 0.00012 0.00012 1.98752 A8 1.98744 0.00002 0.00000 0.00010 0.00010 1.98754 A9 1.82562 -0.00002 0.00000 -0.00015 -0.00015 1.82547 A10 1.98749 0.00001 0.00000 0.00007 0.00007 1.98756 A11 1.82562 -0.00002 0.00000 -0.00013 -0.00013 1.82549 A12 1.82559 -0.00001 0.00000 -0.00010 -0.00010 1.82549 D1 -3.14136 0.00000 0.00000 -0.00017 -0.00017 -3.14153 D2 -1.04701 0.00000 0.00000 -0.00015 -0.00015 -1.04716 D3 1.04743 0.00000 0.00000 -0.00017 -0.00017 1.04726 D4 -1.04692 0.00000 0.00000 -0.00020 -0.00020 -1.04712 D5 1.04743 0.00000 0.00000 -0.00019 -0.00019 1.04725 D6 -3.14131 0.00000 0.00000 -0.00021 -0.00021 -3.14151 D7 1.04748 0.00000 0.00000 -0.00022 -0.00022 1.04726 D8 -3.14136 0.00000 0.00000 -0.00020 -0.00020 -3.14155 D9 -1.04691 0.00000 0.00000 -0.00022 -0.00022 -1.04713 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.946571D-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) 107.8651 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0329 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8697 -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) 113.8748 -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) -179.9867 -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) -59.9839 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9837 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0161 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9864 -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 0.395364 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646735 1.646786 0.000000 4 H 3.157703 2.574929 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028237 2.028257 7 N 1.018610 1.018614 1.018610 2.294391 2.294382 8 B 2.244885 2.244834 2.244838 1.210082 1.210070 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 0.398532 -0.863177 2 1 0 -1.096761 -0.946847 0.086490 3 1 0 -1.096783 0.548302 0.776733 4 1 0 1.241814 -0.491108 1.063028 5 1 0 1.241802 -0.675077 -0.956817 6 1 0 1.241745 1.166193 -0.106202 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670161 17.4995488 17.4994091 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AJG110|26-Feb-2013|0|| # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||BH3N H3_optimisation_v2||0,1|H,-1.096853,0.395364,-0.864633|H,-1.096761,-0. 946523,0.089962|H,-1.096783,0.551147,0.774717|H,1.241814,-0.487206,1.0 64822|H,1.241802,-0.678582,-0.954335|H,1.241745,1.165796,-0.110478|N,- 0.73126,-0.000008,-0.000001|B,0.936772,0.000012,-0.00001||Version=EM64 W-G09RevC.01|State=1-A|HF=-83.2246889|RMSD=3.795e-009|RMSF=6.552e-005| Dipole=-2.1895916,-0.0000144,0.0000197|Quadrupole=-0.2642666,0.1322428 ,0.1320238,-0.0000725,0.0000278,-0.0000074|PG=C01 [X(B1H6N1)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET 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 Tue Feb 26 13:04:02 2013.