Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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. 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 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\nh3bh3_2\MH _nh3bh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73145 H -0.20931 0.92733 1.0968 H 0.90775 -0.28239 1.0968 B 0. 0. -0.93712 H -1.11805 0.34708 -1.24166 H 0.8596 0.79472 -1.24166 H 0.25844 -1.1418 -1.24166 H -0.69844 -0.64494 1.0968 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(1,8) 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(4,7) 1.2096 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.877 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0219 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.877 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0219 estimate D2E/DX2 ! ! A5 A(3,1,8) 107.8771 estimate D2E/DX2 ! ! A6 A(4,1,8) 111.0219 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.5818 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.5818 estimate D2E/DX2 ! ! A9 A(1,4,7) 104.5818 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.8864 estimate D2E/DX2 ! ! A11 A(5,4,7) 113.8864 estimate D2E/DX2 ! ! A12 A(6,4,7) 113.8864 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0345 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9655 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9656 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9656 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0344 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.9656 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 59.9655 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 179.9655 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -60.0345 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 0.731454 2 1 0 -0.209313 0.927330 1.096795 3 1 0 0.907748 -0.282394 1.096795 4 5 0 0.000000 0.000000 -0.937117 5 1 0 -1.118047 0.347080 -1.241659 6 1 0 0.859603 0.794717 -1.241659 7 1 0 0.258443 -1.141797 -1.241659 8 1 0 -0.698435 -0.644935 1.096795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646590 0.000000 4 B 1.668571 2.245117 2.245117 0.000000 5 H 2.294269 2.575045 3.157285 1.209644 0.000000 6 H 2.294268 2.574594 2.575044 1.209644 2.027678 7 H 2.294269 3.157285 2.574595 1.209644 2.027678 8 H 1.018443 1.646590 1.646590 2.245117 2.574594 6 7 8 6 H 0.000000 7 H 2.027678 0.000000 8 H 3.157285 2.575045 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731454 2 1 0 0.927330 0.209313 1.096795 3 1 0 -0.282395 -0.907748 1.096795 4 5 0 0.000000 0.000000 -0.937117 5 1 0 0.347080 1.118047 -1.241659 6 1 0 0.794717 -0.859604 -1.241659 7 1 0 -1.141797 -0.258443 -1.241659 8 1 0 -0.644935 0.698435 1.096795 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976278 17.4942406 17.4942406 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 40.4357018179 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= 8.40D-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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246889066 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. 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 6.476087 0.338528 0.338528 0.182711 -0.027544 -0.027544 2 H 0.338528 0.418922 -0.021356 -0.017515 -0.001433 -0.001438 3 H 0.338528 -0.021356 0.418922 -0.017515 0.003397 -0.001433 4 B 0.182711 -0.017515 -0.017515 3.581956 0.417398 0.417398 5 H -0.027544 -0.001433 0.003397 0.417398 0.766612 -0.020048 6 H -0.027544 -0.001438 -0.001433 0.417398 -0.020048 0.766612 7 H -0.027544 0.003397 -0.001438 0.417398 -0.020048 -0.020048 8 H 0.338528 -0.021356 -0.021356 -0.017515 -0.001438 0.003397 7 8 1 N -0.027544 0.338528 2 H 0.003397 -0.021356 3 H -0.001438 -0.021356 4 B 0.417398 -0.017515 5 H -0.020048 -0.001438 6 H -0.020048 0.003397 7 H 0.766612 -0.001433 8 H -0.001433 0.418922 Mulliken charges: 1 1 N -0.591749 2 H 0.302251 3 H 0.302251 4 B 0.035684 5 H -0.116896 6 H -0.116896 7 H -0.116896 8 H 0.302251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315005 4 B -0.315005 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= 1.2503 YYY= -0.9835 ZZZ= 18.3852 XYY= -1.2503 XXY= 0.9835 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= -106.7295 XXXY= 0.0000 XXXZ= 0.6172 YYYX= 0.0000 YYYZ= -0.4839 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.4839 YYXZ= -0.6172 ZZXY= 0.0000 N-N= 4.043570181790D+01 E-N=-2.729595801312D+02 KE= 8.236793655208D+01 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 0.000000001 0.000000000 -0.000158379 2 1 -0.000005229 0.000015678 -0.000001871 3 1 0.000016185 -0.000003310 -0.000001875 4 5 0.000000002 0.000000004 0.000208516 5 1 -0.000039462 0.000013529 -0.000014837 6 1 0.000031446 0.000027407 -0.000014838 7 1 0.000008016 -0.000040944 -0.000014842 8 1 -0.000010959 -0.000012365 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208516 RMS 0.000056004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163998 RMS 0.000034760 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 0.23974 0.23974 0.23974 Eigenvalues --- 0.44587 0.44587 0.44587 RFO step: Lambda=-1.69346665D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029085 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.42D-08 for atom 7. 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 3.15314 -0.00016 0.00000 -0.00084 -0.00084 3.15231 R4 1.92458 0.00001 0.00000 0.00003 0.00003 1.92461 R5 2.28590 0.00004 0.00000 0.00018 0.00018 2.28608 R6 2.28590 0.00004 0.00000 0.00018 0.00018 2.28608 R7 2.28590 0.00004 0.00000 0.00018 0.00018 2.28608 A1 1.88281 0.00001 0.00000 0.00005 0.00005 1.88285 A2 1.93770 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A3 1.88281 0.00001 0.00000 0.00005 0.00005 1.88285 A4 1.93770 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A5 1.88281 0.00001 0.00000 0.00005 0.00005 1.88285 A6 1.93770 -0.00001 0.00000 -0.00004 -0.00004 1.93765 A7 1.82530 0.00001 0.00000 0.00003 0.00003 1.82533 A8 1.82530 0.00001 0.00000 0.00003 0.00003 1.82533 A9 1.82530 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 -1.04780 0.00000 0.00000 0.00041 0.00041 -1.04738 D2 1.04660 0.00000 0.00000 0.00041 0.00041 1.04701 D3 3.14099 0.00000 0.00000 0.00041 0.00041 3.14141 D4 3.14099 0.00000 0.00000 0.00041 0.00041 3.14141 D5 -1.04780 0.00000 0.00000 0.00041 0.00041 -1.04738 D6 1.04660 0.00000 0.00000 0.00041 0.00041 1.04701 D7 1.04660 0.00000 0.00000 0.00041 0.00041 1.04701 D8 3.14099 0.00000 0.00000 0.00041 0.00041 3.14141 D9 -1.04780 0.00000 0.00000 0.00041 0.00041 -1.04738 Item Value Threshold Converged? Maximum Force 0.000164 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.000488 0.000060 NO RMS Displacement 0.000291 0.000040 NO Predicted change in Energy=-8.467333D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731270 2 1 0 -0.209552 0.927309 1.096576 3 1 0 0.907849 -0.282178 1.096576 4 5 0 0.000000 0.000000 -0.936859 5 1 0 -1.118070 0.347289 -1.241464 6 1 0 0.859796 0.794633 -1.241464 7 1 0 0.258274 -1.141921 -1.241464 8 1 0 -0.698297 -0.645131 1.096576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018461 0.000000 3 H 1.018461 1.646646 0.000000 4 B 1.668128 2.244698 2.244698 0.000000 5 H 2.293986 2.574541 3.157057 1.209742 0.000000 6 H 2.293986 2.574401 2.574541 1.209742 2.027824 7 H 2.293986 3.157057 2.574401 1.209742 2.027824 8 H 1.018461 1.646646 1.646646 2.244698 2.574401 6 7 8 6 H 0.000000 7 H 2.027824 0.000000 8 H 3.157057 2.574541 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731274 2 1 0 0.927309 0.209552 1.096580 3 1 0 -0.282178 -0.907849 1.096580 4 5 0 0.000000 0.000000 -0.936855 5 1 0 0.347289 1.118070 -1.241461 6 1 0 0.794633 -0.859796 -1.241461 7 1 0 -1.141921 -0.258274 -1.241461 8 1 0 -0.645131 0.698297 1.096580 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4893016 17.5012840 17.5012840 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 40.4393056250 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\nh3bh3_2\MH_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890235 A.U. after 7 cycles NFock= 7 Conv=0.45D-09 -V/T= 2.0104 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 0.000000001 0.000000000 -0.000078355 2 1 -0.000000543 0.000000289 0.000003498 3 1 0.000000515 0.000000325 0.000003495 4 5 0.000000002 0.000000004 0.000113822 5 1 -0.000003336 0.000001307 -0.000015317 6 1 0.000002798 0.000002232 -0.000015318 7 1 0.000000538 -0.000003547 -0.000015321 8 1 0.000000025 -0.000000612 0.000003496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113822 RMS 0.000028777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067866 RMS 0.000015447 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.17D-07 DEPred=-8.47D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.05429 0.05429 0.06605 0.06605 Eigenvalues --- 0.09651 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.19205 0.23974 0.23974 0.25198 Eigenvalues --- 0.44587 0.44587 0.44728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.13725680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61233 -0.61233 Iteration 1 RMS(Cart)= 0.00016265 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.44D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92461 0.00000 0.00002 -0.00001 0.00001 1.92462 R2 1.92461 0.00000 0.00002 -0.00001 0.00001 1.92462 R3 3.15231 -0.00007 -0.00051 -0.00020 -0.00071 3.15159 R4 1.92461 0.00000 0.00002 -0.00001 0.00001 1.92462 R5 2.28608 0.00001 0.00011 -0.00003 0.00008 2.28616 R6 2.28608 0.00001 0.00011 -0.00003 0.00008 2.28616 R7 2.28608 0.00001 0.00011 -0.00003 0.00008 2.28616 A1 1.88285 0.00000 0.00003 -0.00005 -0.00002 1.88283 A2 1.93765 0.00000 -0.00003 0.00005 0.00002 1.93768 A3 1.88285 0.00000 0.00003 -0.00005 -0.00002 1.88283 A4 1.93765 0.00000 -0.00003 0.00005 0.00002 1.93768 A5 1.88285 0.00000 0.00003 -0.00005 -0.00002 1.88283 A6 1.93765 0.00000 -0.00003 0.00005 0.00002 1.93768 A7 1.82533 0.00002 0.00002 0.00018 0.00020 1.82553 A8 1.82533 0.00002 0.00002 0.00018 0.00020 1.82553 A9 1.82533 0.00002 0.00002 0.00018 0.00020 1.82553 A10 1.98767 -0.00002 -0.00002 -0.00014 -0.00016 1.98750 A11 1.98767 -0.00002 -0.00002 -0.00014 -0.00016 1.98750 A12 1.98767 -0.00002 -0.00002 -0.00014 -0.00016 1.98750 D1 -1.04738 0.00000 0.00025 -0.00001 0.00025 -1.04714 D2 1.04701 0.00000 0.00025 -0.00001 0.00025 1.04726 D3 3.14141 0.00000 0.00025 -0.00001 0.00025 -3.14153 D4 3.14141 0.00000 0.00025 -0.00001 0.00025 -3.14153 D5 -1.04738 0.00000 0.00025 -0.00001 0.00025 -1.04714 D6 1.04701 0.00000 0.00025 -0.00001 0.00025 1.04726 D7 1.04701 0.00000 0.00025 -0.00001 0.00025 1.04726 D8 3.14141 0.00000 0.00025 -0.00001 0.00025 -3.14153 D9 -1.04738 0.00000 0.00025 -0.00001 0.00025 -1.04714 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000515 0.000060 NO RMS Displacement 0.000163 0.000040 NO Predicted change in Energy=-3.516092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731166 2 1 0 -0.209689 0.927276 1.096494 3 1 0 0.907889 -0.282042 1.096494 4 5 0 0.000000 0.000000 -0.936586 5 1 0 -1.118018 0.347393 -1.241439 6 1 0 0.859860 0.794535 -1.241439 7 1 0 0.258158 -1.141928 -1.241439 8 1 0 -0.698200 -0.645234 1.096494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018467 0.000000 3 H 1.018467 1.646643 0.000000 4 B 1.667752 2.244376 2.244376 0.000000 5 H 2.293865 2.574346 3.156963 1.209785 0.000000 6 H 2.293865 2.574390 2.574346 1.209785 2.027791 7 H 2.293865 3.156963 2.574390 1.209785 2.027791 8 H 1.018467 1.646643 1.646643 2.244376 2.574390 6 7 8 6 H 0.000000 7 H 2.027791 0.000000 8 H 3.156963 2.574346 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731144 2 1 0 0.927276 0.209689 1.096472 3 1 0 -0.282042 -0.907889 1.096472 4 5 0 0.000000 0.000000 -0.936608 5 1 0 0.347393 1.118018 -1.241461 6 1 0 0.794535 -0.859860 -1.241461 7 1 0 -1.141928 -0.258158 -1.241461 8 1 0 -0.645234 0.698200 1.096472 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4908490 17.5064399 17.5064399 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 40.4423455443 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\nh3bh3_2\MH_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890622 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0104 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 0.000000001 0.000000000 -0.000017984 2 1 0.000000558 -0.000001375 0.000004146 3 1 -0.000001476 0.000000205 0.000004142 4 5 0.000000002 0.000000004 0.000009498 5 1 0.000006990 -0.000002503 -0.000001314 6 1 -0.000005665 -0.000004805 -0.000001314 7 1 -0.000001326 0.000007301 -0.000001318 8 1 0.000000916 0.000001172 0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017984 RMS 0.000005173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006851 RMS 0.000003624 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-08 DEPred=-3.52D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00231 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.08447 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16132 0.19433 0.23974 0.23974 0.26466 Eigenvalues --- 0.44587 0.44587 0.44744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.90170305D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25789 -0.40830 0.15041 Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.47D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R3 3.15159 -0.00001 -0.00006 -0.00003 -0.00009 3.15151 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28616 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 R6 2.28616 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 R7 2.28616 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 A1 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A2 1.93768 0.00000 0.00001 0.00002 0.00003 1.93770 A3 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A4 1.93768 0.00000 0.00001 0.00002 0.00003 1.93770 A5 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A6 1.93768 0.00000 0.00001 0.00002 0.00003 1.93770 A7 1.82553 0.00000 0.00005 -0.00001 0.00004 1.82557 A8 1.82553 0.00000 0.00005 -0.00001 0.00004 1.82557 A9 1.82553 0.00000 0.00005 -0.00001 0.00004 1.82557 A10 1.98750 0.00000 -0.00004 0.00001 -0.00003 1.98747 A11 1.98750 0.00000 -0.00004 0.00001 -0.00003 1.98747 A12 1.98750 0.00000 -0.00004 0.00001 -0.00003 1.98747 D1 -1.04714 0.00000 0.00000 -0.00007 -0.00007 -1.04721 D2 1.04726 0.00000 0.00000 -0.00007 -0.00007 1.04718 D3 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14158 D4 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14158 D5 -1.04714 0.00000 0.00000 -0.00007 -0.00007 -1.04721 D6 1.04726 0.00000 0.00000 -0.00007 -0.00007 1.04718 D7 1.04726 0.00000 0.00000 -0.00007 -0.00007 1.04718 D8 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14158 D9 -1.04714 0.00000 0.00000 -0.00007 -0.00007 -1.04721 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000081 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-1.170340D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731148 2 1 0 -0.209646 0.927276 1.096504 3 1 0 0.907868 -0.282079 1.096504 4 5 0 0.000000 0.000000 -0.936558 5 1 0 -1.118004 0.347353 -1.241452 6 1 0 0.859819 0.794544 -1.241452 7 1 0 0.258186 -1.141897 -1.241452 8 1 0 -0.698222 -0.645197 1.096504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018468 1.646626 0.000000 4 B 1.667706 2.244356 2.244356 0.000000 5 H 2.293848 2.574386 3.156958 1.209772 0.000000 6 H 2.293848 2.574376 2.574386 1.209772 2.027748 7 H 2.293848 3.156958 2.574376 1.209772 2.027748 8 H 1.018468 1.646626 1.646626 2.244356 2.574376 6 7 8 6 H 0.000000 7 H 2.027748 0.000000 8 H 3.156958 2.574386 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731126 2 1 0 0.927276 0.209646 1.096482 3 1 0 -0.282079 -0.907868 1.096482 4 5 0 0.000000 0.000000 -0.936580 5 1 0 0.347353 1.118004 -1.241475 6 1 0 0.794544 -0.859819 -1.241475 7 1 0 -1.141897 -0.258186 -1.241475 8 1 0 -0.645197 0.698222 1.096482 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932899 17.5069838 17.5069838 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 40.4428007836 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\nh3bh3_2\MH_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890637 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0104 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 0.000000001 0.000000000 -0.000004723 2 1 0.000000004 0.000000119 0.000001667 3 1 0.000000094 -0.000000063 0.000001664 4 5 0.000000002 0.000000004 -0.000000130 5 1 0.000000488 -0.000000304 -0.000000046 6 1 -0.000000509 -0.000000273 -0.000000047 7 1 0.000000021 0.000000570 -0.000000050 8 1 -0.000000101 -0.000000054 0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004723 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001456 RMS 0.000000727 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-09 DEPred=-1.17D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.66D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00224 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08329 0.14875 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18980 0.23974 0.23974 0.24194 Eigenvalues --- 0.44587 0.44587 0.44831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.89873662D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.24703 -0.28004 0.04266 -0.00965 Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.44D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 3.15151 0.00000 -0.00001 0.00000 0.00000 3.15150 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28614 R6 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28614 R7 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28614 A1 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A2 1.93770 0.00000 0.00001 0.00001 0.00001 1.93772 A3 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A4 1.93770 0.00000 0.00001 0.00001 0.00001 1.93772 A5 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A6 1.93770 0.00000 0.00001 0.00001 0.00001 1.93772 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -1.04721 0.00000 -0.00002 -0.00001 -0.00003 -1.04724 D2 1.04718 0.00000 -0.00002 -0.00001 -0.00003 1.04715 D3 3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14155 D4 3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14155 D5 -1.04721 0.00000 -0.00002 -0.00001 -0.00003 -1.04724 D6 1.04718 0.00000 -0.00002 -0.00001 -0.00003 1.04715 D7 1.04718 0.00000 -0.00002 -0.00001 -0.00003 1.04715 D8 3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14155 D9 -1.04721 0.00000 -0.00002 -0.00001 -0.00003 -1.04724 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-5.980745D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0223 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8766 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0223 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8766 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0223 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5975 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5975 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.5975 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.8738 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.8738 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.0008 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.9992 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 179.9992 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.9992 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -60.0008 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 59.9992 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 59.9992 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 179.9992 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -60.0008 -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 0.731148 2 1 0 -0.209646 0.927276 1.096504 3 1 0 0.907868 -0.282079 1.096504 4 5 0 0.000000 0.000000 -0.936558 5 1 0 -1.118004 0.347353 -1.241452 6 1 0 0.859819 0.794544 -1.241452 7 1 0 0.258186 -1.141897 -1.241452 8 1 0 -0.698222 -0.645197 1.096504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018468 1.646626 0.000000 4 B 1.667706 2.244356 2.244356 0.000000 5 H 2.293848 2.574386 3.156958 1.209772 0.000000 6 H 2.293848 2.574376 2.574386 1.209772 2.027748 7 H 2.293848 3.156958 2.574376 1.209772 2.027748 8 H 1.018468 1.646626 1.646626 2.244356 2.574376 6 7 8 6 H 0.000000 7 H 2.027748 0.000000 8 H 3.156958 2.574386 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731126 2 1 0 0.927276 0.209646 1.096482 3 1 0 -0.282079 -0.907868 1.096482 4 5 0 0.000000 0.000000 -0.936580 5 1 0 0.347353 1.118004 -1.241475 6 1 0 0.794544 -0.859819 -1.241475 7 1 0 -1.141897 -0.258186 -1.241475 8 1 0 -0.645197 0.698222 1.096482 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932899 17.5069838 17.5069838 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90680 2.90680 3.04079 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475564 0.338533 0.338533 0.182977 -0.027571 -0.027571 2 H 0.338533 0.418937 -0.021357 -0.017554 -0.001442 -0.001442 3 H 0.338533 -0.021357 0.418937 -0.017554 0.003405 -0.001442 4 B 0.182977 -0.017554 -0.017554 3.582091 0.417381 0.417381 5 H -0.027571 -0.001442 0.003405 0.417381 0.766687 -0.020034 6 H -0.027571 -0.001442 -0.001442 0.417381 -0.020034 0.766687 7 H -0.027571 0.003405 -0.001442 0.417381 -0.020034 -0.020034 8 H 0.338533 -0.021357 -0.021357 -0.017554 -0.001442 0.003405 7 8 1 N -0.027571 0.338533 2 H 0.003405 -0.021357 3 H -0.001442 -0.021357 4 B 0.417381 -0.017554 5 H -0.020034 -0.001442 6 H -0.020034 0.003405 7 H 0.766687 -0.001442 8 H -0.001442 0.418937 Mulliken charges: 1 1 N -0.591427 2 H 0.302275 3 H 0.302275 4 B 0.035452 5 H -0.116950 6 H -0.116950 7 H -0.116950 8 H 0.302275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315398 4 B -0.315398 Electronic spatial extent (au): = 117.9159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2504 YYY= -0.9847 ZZZ= 18.3850 XYY= -1.2504 XXY= 0.9847 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6759 XXXY= 0.0000 XXXZ= 0.6157 YYYX= 0.0000 YYYZ= -0.4849 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5139 YYZZ= -23.5139 XXYZ= 0.4849 YYXZ= -0.6157 ZZXY= 0.0000 N-N= 4.044280078361D+01 E-N=-2.729733317466D+02 KE= 8.236809078503D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MH4412|09 -Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||nh3bh3 opt||0,1|N,-0.0000000556,0.00000005 56,0.7311479426|H,-0.209645898,0.927276253,1.0965039905|H,0.907867609, -0.2820794178,1.0965039905|B,-0.0000000556,0.0000000556,-0.9365578786| H,-1.1180044665,0.3473529566,-1.2414522697|H,0.8598185863,0.7945438264 ,-1.2414522697|H,0.2581857135,-1.1418966164,-1.2414522697|H,-0.6982218 776,-0.6451966686,1.0965039905||Version=EM64W-G09RevD.01|State=1-A|HF= -83.2246891|RMSD=3.567e-010|RMSF=1.149e-006|Dipole=0.,0.,2.1892825|Qua drupole=0.1326304,0.1326304,-0.2652608,0.,0.,0.|PG=C03 [C3(B1N1),X(H6) ]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:27:56 2015.