Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5732. 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 02-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\NH3BH3 new\wl4015_NH3BH3_sym_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,38=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=2,38=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 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00125 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.4743 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58683 1.01333 B 0.9368 0. 0. N -0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 estimate D2E/DX2 ! ! R2 R(2,8) 1.0186 estimate D2E/DX2 ! ! R3 R(3,8) 1.0186 estimate D2E/DX2 ! ! R4 R(4,7) 1.21 estimate D2E/DX2 ! ! R5 R(5,7) 1.21 estimate D2E/DX2 ! ! R6 R(6,7) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8744 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8743 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5965 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8744 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5969 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.597 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.8687 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8687 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0301 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8686 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0296 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0297 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9997 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0002 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9995 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0004 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9994 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9997 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9999 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0004 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 -1.096802 0.950757 -0.001247 2 1 0 -1.096793 -0.476461 -0.822758 3 1 0 -1.096795 -0.474301 0.824004 4 1 0 1.241745 -1.170986 0.001543 5 1 0 1.241752 0.584155 -1.014873 6 1 0 1.241753 0.586827 1.013330 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028205 7 B 2.244879 2.244872 2.244874 1.210043 1.210041 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210041 0.000000 8 N 2.294343 1.668068 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 -0.005423 -0.955527 -1.092636 2 1 0 -0.820689 0.475254 -1.098865 3 1 0 0.826048 0.465898 -1.098857 4 1 0 0.006684 1.176384 1.236616 5 1 0 -1.017393 -0.574281 1.244293 6 1 0 1.010779 -0.585817 1.244306 7 5 0 0.000018 0.004093 0.936792 8 7 0 -0.000014 -0.003197 -0.731260 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684442 17.4992516 17.4992488 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 40.4349499280 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=2589627. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889460 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417342 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582089 0.182848 8 N 0.182848 6.475922 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 B 0.035639 8 N -0.591585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315234 8 N 0.315234 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0243 Z= -5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0267 YYY= -1.6979 ZZZ= -18.3935 XYY= -0.0273 XXY= 1.5561 XXZ= -8.1156 XZZ= 0.0000 YZZ= -0.0096 YYZ= -8.1016 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2840 ZZZZ= -106.7215 XXXY= -0.0001 XXXZ= -0.0141 YYYX= 0.0002 YYYZ= 0.6256 ZZZX= -0.0007 ZZZY= -0.1579 XXYY= -11.4392 XXZZ= -23.5163 YYZZ= -23.5302 XXYZ= -0.8370 YYXZ= 0.0131 ZZXY= -0.0001 N-N= 4.043494992798D+01 E-N=-2.729564685409D+02 KE= 8.236638286934D+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 0.000052400 -0.000098106 0.000000074 2 1 0.000051941 0.000049754 0.000085763 3 1 0.000051943 0.000049452 -0.000085713 4 1 -0.000040534 0.000116385 -0.000000212 5 1 -0.000039899 -0.000057448 0.000099524 6 1 -0.000039935 -0.000057732 -0.000099397 7 5 0.000020839 -0.000001484 0.000000104 8 7 -0.000056755 -0.000000820 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116385 RMS 0.000059806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122949 RMS 0.000057664 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 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44562 RFO step: Lambda=-3.30460532D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029665 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R3 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R4 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15219 -0.00010 0.00000 -0.00051 -0.00051 3.15168 A1 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A2 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A3 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A4 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A5 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A6 1.82556 -0.00001 0.00000 -0.00009 -0.00009 1.82548 A7 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A10 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A12 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.652303D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8744 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8743 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5965 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8744 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5969 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.597 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8687 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8687 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0301 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8686 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0296 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0297 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0003 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0002 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9995 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0004 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9997 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9994 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9997 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -180.0001 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001247 2 1 0 -1.096793 -0.476461 -0.822758 3 1 0 -1.096795 -0.474301 0.824004 4 1 0 1.241745 -1.170986 0.001543 5 1 0 1.241752 0.584155 -1.014873 6 1 0 1.241753 0.586827 1.013330 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028205 7 B 2.244879 2.244872 2.244874 1.210043 1.210041 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210041 0.000000 8 N 2.294343 1.668068 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 -1.096802 -0.950742 0.005402 2 1 0 -1.096793 0.480052 0.820668 3 1 0 -1.096795 0.470695 -0.826069 4 1 0 1.241745 1.170968 -0.006661 5 1 0 1.241752 -0.579714 1.017416 6 1 0 1.241753 -0.591250 -1.010756 7 5 0 0.936801 -0.000001 0.000000 8 7 0 -0.731267 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684442 17.4992516 17.4992488 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|WL4015|02 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||NH3BH3 optimisation||0,1|H,-1.096802,0.950757,-0.001247|H,-1. 096793,-0.476461,-0.822758|H,-1.096795,-0.474301,0.824004|H,1.241745,- 1.170986,0.001543|H,1.241752,0.584155,-1.014873|H,1.241753,0.586827,1. 01333|B,0.936801,0.000001,0.|N,-0.731267,0.000001,0.||Version=EM64W-G0 9RevD.01|State=1-A|HF=-83.2246889|RMSD=4.170e-009|RMSF=5.981e-005|Dipo le=-2.1894889,0.0000003,-0.0000004|Quadrupole=-0.2642585,0.1321263,0.1 321322,0.0000028,-0.0000015,0.000001|PG=C01 [X(B1H6N1)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 20:21:17 2018.