Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7076. 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-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\nh3bh3\nh3bh3_symopt.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 631g ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17082 1.2414 H -1.01396 -0.58541 1.2414 H 1.01396 -0.58541 1.2414 H 0. -0.9506 -1.09695 H -0.82324 0.4753 -1.09695 H 0.82324 0.4753 -1.09695 B 0. 0. 0.93721 N 0. 0. -0.73134 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) 113.9008 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.9008 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5638 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9008 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5638 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5638 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8611 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8611 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.037 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8611 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.037 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.037 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 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 0.000000 1.170818 1.241396 2 1 0 -1.013958 -0.585409 1.241396 3 1 0 1.013958 -0.585409 1.241396 4 1 0 0.000000 -0.950598 -1.096947 5 1 0 -0.823242 0.475299 -1.096947 6 1 0 0.823242 0.475299 -1.096947 7 5 0 0.000000 0.000000 0.937211 8 7 0 0.000000 0.000000 -0.731342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027915 0.000000 3 H 2.027915 2.027915 0.000000 4 H 3.157254 2.574747 2.574747 0.000000 5 H 2.574747 2.574747 3.157254 1.646484 0.000000 6 H 2.574747 3.157254 2.574747 1.646484 1.646484 7 B 1.209687 1.209687 1.209687 2.245314 2.245314 8 N 2.294016 2.294016 2.294016 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245314 0.000000 8 N 1.018481 1.668553 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170818 -1.241395 2 1 0 -1.013958 0.585409 -1.241395 3 1 0 1.013958 0.585409 -1.241395 4 1 0 0.000000 0.950598 1.096947 5 1 0 -0.823242 -0.475299 1.096947 6 1 0 0.823242 -0.475299 1.096947 7 5 0 0.000000 0.000000 -0.937211 8 7 0 0.000000 0.000000 0.731342 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910325 17.4948817 17.4948817 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4354216072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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) = -83.2246888716 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766674 -0.020045 -0.020045 0.003400 -0.001437 -0.001437 2 H -0.020045 0.766674 -0.020045 -0.001437 -0.001437 0.003400 3 H -0.020045 -0.020045 0.766674 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.419002 -0.021365 -0.021365 5 H -0.001437 -0.001437 0.003400 -0.021365 0.419002 -0.021365 6 H -0.001437 0.003400 -0.001437 -0.021365 -0.021365 0.419002 7 B 0.417388 0.417388 0.417388 -0.017511 -0.017511 -0.017511 8 N -0.027558 -0.027558 -0.027558 0.338500 0.338500 0.338500 7 8 1 H 0.417388 -0.027558 2 H 0.417388 -0.027558 3 H 0.417388 -0.027558 4 H -0.017511 0.338500 5 H -0.017511 0.338500 6 H -0.017511 0.338500 7 B 3.581784 0.182680 8 N 0.182680 6.476213 Mulliken charges: 1 1 H -0.116940 2 H -0.116940 3 H -0.116940 4 H 0.302211 5 H 0.302211 6 H 0.302211 7 B 0.035904 8 N -0.591719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5626 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3870 XYY= 0.0000 XXY= -1.5905 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.2843 ZZZZ= -106.7162 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043542160716D+01 E-N=-2.729589755982D+02 KE= 8.236778142792D+01 Symmetry A' KE= 7.822499546468D+01 Symmetry A" KE= 4.142785963247D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000014218 0.000042356 2 1 -0.000012313 -0.000007109 0.000042356 3 1 0.000012313 -0.000007109 0.000042356 4 1 0.000000000 -0.000007226 0.000033697 5 1 -0.000006258 0.000003613 0.000033697 6 1 0.000006258 0.000003613 0.000033697 7 5 0.000000000 0.000000000 -0.000264837 8 7 0.000000000 0.000000000 0.000036675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264837 RMS 0.000058107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137767 RMS 0.000037960 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 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19603 0.23972 0.23972 0.23972 Eigenvalues --- 0.44581 0.44581 0.44581 RFO step: Lambda=-2.26302769D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018036 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 0.00002 0.00000 0.00010 0.00010 2.28608 R2 2.28598 0.00002 0.00000 0.00010 0.00010 2.28608 R3 2.28598 0.00002 0.00000 0.00010 0.00010 2.28608 R4 1.92465 -0.00001 0.00000 -0.00001 -0.00001 1.92464 R5 1.92465 -0.00001 0.00000 -0.00001 -0.00001 1.92464 R6 1.92465 -0.00001 0.00000 -0.00001 -0.00001 1.92464 R7 3.15311 -0.00014 0.00000 -0.00070 -0.00070 3.15241 A1 1.98794 -0.00004 0.00000 -0.00026 -0.00026 1.98768 A2 1.98794 -0.00004 0.00000 -0.00026 -0.00026 1.98768 A3 1.82498 0.00005 0.00000 0.00033 0.00033 1.82531 A4 1.98794 -0.00004 0.00000 -0.00026 -0.00026 1.98768 A5 1.82498 0.00005 0.00000 0.00033 0.00033 1.82531 A6 1.82498 0.00005 0.00000 0.00033 0.00033 1.82531 A7 1.88253 0.00003 0.00000 0.00020 0.00020 1.88274 A8 1.88253 0.00003 0.00000 0.00020 0.00020 1.88274 A9 1.93796 -0.00003 0.00000 -0.00019 -0.00019 1.93777 A10 1.88253 0.00003 0.00000 0.00020 0.00020 1.88274 A11 1.93796 -0.00003 0.00000 -0.00019 -0.00019 1.93777 A12 1.93796 -0.00003 0.00000 -0.00019 -0.00019 1.93777 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.131514D-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) 113.9008 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9008 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5638 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9008 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5638 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5638 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8611 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8611 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.037 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8611 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.037 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.037 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170818 1.241396 2 1 0 -1.013958 -0.585409 1.241396 3 1 0 1.013958 -0.585409 1.241396 4 1 0 0.000000 -0.950598 -1.096947 5 1 0 -0.823242 0.475299 -1.096947 6 1 0 0.823242 0.475299 -1.096947 7 5 0 0.000000 0.000000 0.937211 8 7 0 0.000000 0.000000 -0.731342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027915 0.000000 3 H 2.027915 2.027915 0.000000 4 H 3.157254 2.574747 2.574747 0.000000 5 H 2.574747 2.574747 3.157254 1.646484 0.000000 6 H 2.574747 3.157254 2.574747 1.646484 1.646484 7 B 1.209687 1.209687 1.209687 2.245314 2.245314 8 N 2.294016 2.294016 2.294016 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245314 0.000000 8 N 1.018481 1.668553 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170818 -1.241395 2 1 0 -1.013958 0.585409 -1.241395 3 1 0 1.013958 0.585409 -1.241395 4 1 0 0.000000 0.950598 1.096947 5 1 0 -0.823242 -0.475299 1.096947 6 1 0 0.823242 -0.475299 1.096947 7 5 0 0.000000 0.000000 -0.937211 8 7 0 0.000000 0.000000 0.731342 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910325 17.4948817 17.4948817 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SC3916|11 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||nh3bh3 631g||0,1|H,0.0000000005,1.17081754,1.24139585|H,-1.01 39577326,-0.5854087688,1.24139585|H,1.0139577321,-0.5854087696,1.24139 585|H,-0.0000000004,-0.95059801,-1.09694688|H,-0.8232420257,0.47529900 62,-1.09694688|H,0.8232420261,0.4752990055,-1.09694688|B,0.,0.00000000 06,0.937211|N,0.,0.0000000006,-0.731342||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-83.2246889|RMSD=4.080e-009|RMSF=5.811e-005|Dipole=0.,0.,-2. 1884806|Quadrupole=0.1314343,0.1314343,-0.2628685,0.,0.,0.|PG=C03V [C3 (B1N1),3SGV(H2)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 12:55:17 2018.