Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2580. 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 04-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_nh3bh3_o pt.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 N 0. 0. 0.73145 H 0.8233 -0.47533 1.09679 H 0. 0.95066 1.09679 B 0. 0. -0.93712 H 1.01384 0.58534 -1.24166 H 0. -1.17068 -1.24166 H -0.8233 -0.47533 1.09679 H -1.01384 0.58534 -1.24166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 estimate D2E/DX2 ! ! R2 R(1,3) 1.0184 estimate D2E/DX2 ! ! R3 R(1,4) 1.6686 estimate D2E/DX2 ! ! R4 R(1,7) 1.0184 estimate D2E/DX2 ! ! R5 R(4,5) 1.2096 estimate D2E/DX2 ! ! R6 R(4,6) 1.2096 estimate D2E/DX2 ! ! R7 R(4,8) 1.2096 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8771 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0218 estimate D2E/DX2 ! ! A3 A(2,1,7) 107.8771 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0218 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8771 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.0218 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.5817 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.5817 estimate D2E/DX2 ! ! A9 A(1,4,8) 104.5817 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.8864 estimate D2E/DX2 ! ! A11 A(5,4,8) 113.8864 estimate D2E/DX2 ! ! A12 A(6,4,8) 113.8864 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.823296 -0.475330 1.096794 3 1 0 0.000000 0.950660 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 1.013839 0.585340 -1.241658 6 1 0 0.000000 -1.170680 -1.241658 7 1 0 -0.823296 -0.475330 1.096794 8 1 0 -1.013839 0.585340 -1.241658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668573 2.245117 2.245117 0.000000 5 H 2.294268 2.574818 2.574818 1.209643 0.000000 6 H 2.294268 2.574818 3.157284 1.209643 2.027678 7 H 1.018443 1.646591 1.646591 2.245117 3.157284 8 H 2.294268 3.157284 2.574818 1.209643 2.027678 6 7 8 6 H 0.000000 7 H 2.574818 0.000000 8 H 2.027678 2.574818 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976143 17.4942235 17.4942235 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 40.4356944866 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=2594021. 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) = -83.2246889707 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476088 0.338528 0.338528 0.182710 -0.027544 -0.027544 2 H 0.338528 0.418922 -0.021356 -0.017515 -0.001436 -0.001436 3 H 0.338528 -0.021356 0.418922 -0.017515 -0.001436 0.003397 4 B 0.182710 -0.017515 -0.017515 3.581955 0.417398 0.417398 5 H -0.027544 -0.001436 -0.001436 0.417398 0.766612 -0.020048 6 H -0.027544 -0.001436 0.003397 0.417398 -0.020048 0.766612 7 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001436 8 H -0.027544 0.003397 -0.001436 0.417398 -0.020048 -0.020048 7 8 1 N 0.338528 -0.027544 2 H -0.021356 0.003397 3 H -0.021356 -0.001436 4 B -0.017515 0.417398 5 H 0.003397 -0.020048 6 H -0.001436 -0.020048 7 H 0.418922 -0.001436 8 H -0.001436 0.766612 Mulliken charges: 1 1 N -0.591749 2 H 0.302251 3 H 0.302251 4 B 0.035685 5 H -0.116896 6 H -0.116896 7 H 0.302251 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315004 4 B -0.315004 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043569448661D+01 E-N=-2.729595679292D+02 KE= 8.236793770966D+01 Symmetry A' KE= 7.822506741451D+01 Symmetry A" KE= 4.142870295145D+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 7 0.000000000 0.000000000 -0.000158323 2 1 0.000014221 -0.000008211 -0.000001850 3 1 0.000000000 0.000016421 -0.000001850 4 5 0.000000000 0.000000000 0.000208563 5 1 0.000036166 0.000020880 -0.000014897 6 1 0.000000000 -0.000041761 -0.000014897 7 1 -0.000014221 -0.000008211 -0.000001850 8 1 -0.000036166 0.000020880 -0.000014897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208563 RMS 0.000056007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163872 RMS 0.000034745 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 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19602 0.23975 0.23975 0.23975 Eigenvalues --- 0.44587 0.44587 0.44587 RFO step: Lambda=-1.65667638D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92458 0.00001 0.00000 0.00003 0.00003 1.92461 R2 1.92458 0.00001 0.00000 0.00003 0.00003 1.92461 R3 3.15315 -0.00016 0.00000 -0.00084 -0.00084 3.15231 R4 1.92458 0.00001 0.00000 0.00003 0.00003 1.92461 R5 2.28589 0.00004 0.00000 0.00018 0.00018 2.28608 R6 2.28589 0.00004 0.00000 0.00018 0.00018 2.28608 R7 2.28589 0.00004 0.00000 0.00018 0.00018 2.28608 A1 1.88281 0.00001 0.00000 0.00005 0.00005 1.88286 A2 1.93770 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A3 1.88281 0.00001 0.00000 0.00005 0.00005 1.88286 A4 1.93770 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A5 1.88281 0.00001 0.00000 0.00005 0.00005 1.88286 A6 1.93770 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A7 1.82529 0.00001 0.00000 0.00003 0.00003 1.82533 A8 1.82529 0.00001 0.00000 0.00003 0.00003 1.82533 A9 1.82529 0.00001 0.00000 0.00003 0.00003 1.82533 A10 1.98769 0.00000 0.00000 -0.00003 -0.00003 1.98767 A11 1.98769 0.00000 0.00000 -0.00003 -0.00003 1.98767 A12 1.98769 0.00000 0.00000 -0.00003 -0.00003 1.98767 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-8.283382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0184 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6686 -DE/DX = -0.0002 ! ! R4 R(1,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2096 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2096 -DE/DX = 0.0 ! ! R7 R(4,8) 1.2096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0218 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.8771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0218 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8771 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.0218 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5817 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5817 -DE/DX = 0.0 ! ! A9 A(1,4,8) 104.5817 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8864 -DE/DX = 0.0 ! ! A11 A(5,4,8) 113.8864 -DE/DX = 0.0 ! ! A12 A(6,4,8) 113.8864 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -60.0 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -60.0 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.823296 -0.475330 1.096794 3 1 0 0.000000 0.950660 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 1.013839 0.585340 -1.241658 6 1 0 0.000000 -1.170680 -1.241658 7 1 0 -0.823296 -0.475330 1.096794 8 1 0 -1.013839 0.585340 -1.241658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668573 2.245117 2.245117 0.000000 5 H 2.294268 2.574818 2.574818 1.209643 0.000000 6 H 2.294268 2.574818 3.157284 1.209643 2.027678 7 H 1.018443 1.646591 1.646591 2.245117 3.157284 8 H 2.294268 3.157284 2.574818 1.209643 2.027678 6 7 8 6 H 0.000000 7 H 2.574818 0.000000 8 H 2.027678 2.574818 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 7 0 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976143 17.4942235 17.4942235 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MH4412|04 -Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||nh3bh3 optimisation||0,1|N,0.,-0.0000000011,0.73145483|H,0.82 329551,-0.4753298899,1.09679382|H,0.0000000039,0.9506597698,1.09679382 |B,0.,-0.0000000011,-0.93711817|H,1.0138389719,0.5853401967,-1.2416582 6|H,-0.0000000048,-1.170680405,-1.24165826|H,-0.8232955139,-0.47532988 32,1.09679382|H,-1.0138389671,0.585340205,-1.24165826||Version=EM64W-G 09RevD.01|State=1-A1|HF=-83.224689|RMSD=3.918e-009|RMSF=5.601e-005|Dip ole=0.,0.,2.1885369|Quadrupole=0.1321832,0.1321832,-0.2643664,0.,0.,0. |PG=C03V [C3(B1N1),3SGV(H2)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 10:30:00 2015.