Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4068. 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 02-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day1\wd812_bh3d3h_opt.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.54813 0. H -1.34072 -0.77406 0. H 1.34072 -0.77406 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 estimate D2E/DX2 ! ! R2 R(1,3) 1.5481 estimate D2E/DX2 ! ! R3 R(1,4) 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.548125 0.000000 3 1 0 -1.340716 -0.774063 0.000000 4 1 0 1.340716 -0.774063 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.548125 0.000000 3 H 1.548125 2.681432 0.000000 4 H 1.548125 2.681432 2.681432 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.548125 0.000000 3 1 0 1.340716 -0.774063 0.000000 4 1 0 -1.340716 -0.774063 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 139.4853295 139.4853295 69.7426648 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7193170881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 15 RedAO= T EigKep= 1.20D-01 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=887266. 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) = -26.3631786592 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0368 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.82286 -0.47046 -0.32393 -0.32393 Alpha virt. eigenvalues -- -0.08956 0.02365 0.09296 0.09296 0.43366 Alpha virt. eigenvalues -- 0.44098 0.44098 0.72869 0.95565 1.00519 Alpha virt. eigenvalues -- 1.00519 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.003967 0.340905 0.340905 0.340905 2 H 0.340905 0.671617 -0.010708 -0.010708 3 H 0.340905 -0.010708 0.671617 -0.010708 4 H 0.340905 -0.010708 -0.010708 0.671617 Mulliken charges: 1 1 B -0.026681 2 H 0.008894 3 H 0.008894 4 H 0.008894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 47.1496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2036 YY= -10.2036 ZZ= -8.4751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5762 YY= -0.5762 ZZ= 1.1524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7418 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.7418 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.2727 YYYY= -35.2727 ZZZZ= -9.5654 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7576 XXZZ= -8.1169 YYZZ= -8.1169 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.719317088087D+00 E-N=-7.086124164308D+01 KE= 2.542774659630D+01 Symmetry A1 KE= 2.426025553415D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.167491062143D+00 Symmetry B2 KE= 1.834851074078D-33 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.073825385 0.000000000 3 1 0.063934659 0.036912693 0.000000000 4 1 -0.063934659 0.036912693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073825385 RMS 0.036912693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073825385 RMS 0.048330060 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10173 R2 0.00000 0.10173 R3 0.00000 0.00000 0.10173 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10173 0.10173 0.10173 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.67489142D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.48D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92553 -0.07383 0.00000 -0.17321 -0.17321 2.75233 R2 2.92553 -0.07383 0.00000 -0.17321 -0.17321 2.75233 R3 2.92553 -0.07383 0.00000 -0.17321 -0.17321 2.75233 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073825 0.000450 NO RMS Force 0.048330 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-3.378283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.456469 0.000000 3 1 0 -1.261339 -0.728235 0.000000 4 1 0 1.261339 -0.728235 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.456469 0.000000 3 H 1.456469 2.522679 0.000000 4 H 1.456469 2.522679 2.522679 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.456469 0.000000 3 1 0 1.261339 -0.728235 0.000000 4 1 0 -1.261339 -0.728235 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 157.5934577 157.5934577 78.7967289 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0792359683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 15 RedAO= T EigKep= 1.03D-01 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day1\wd812_bh3d3h_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 (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (A2") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=887266. 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) = -26.4000639621 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0330 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.067289833 0.000000000 3 1 0.058274705 0.033644917 0.000000000 4 1 -0.058274705 0.033644917 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067289833 RMS 0.033644917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067289833 RMS 0.044051536 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.69D-02 DEPred=-3.38D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08040 R2 -0.02133 0.08040 R3 -0.02133 -0.02133 0.08040 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.09584795 Iteration 2 RMS(Cart)= 0.09584795 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75233 -0.06729 -0.34641 0.00000 -0.34641 2.40592 R2 2.75233 -0.06729 -0.34641 0.00000 -0.34641 2.40592 R3 2.75233 -0.06729 -0.34641 0.00000 -0.34641 2.40592 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067290 0.000450 NO RMS Force 0.044052 0.000300 NO Maximum Displacement 0.346410 0.001800 NO RMS Displacement 0.226779 0.001200 NO Predicted change in Energy=-6.313770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.273157 0.000000 3 1 0 -1.102586 -0.636578 0.000000 4 1 0 1.102586 -0.636578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.273157 0.000000 3 H 1.273157 2.205172 0.000000 4 H 1.273157 2.205172 2.205172 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.273157 0.000000 3 1 0 1.102586 -0.636578 0.000000 4 1 0 -1.102586 -0.636578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 206.2419380 206.2419380 103.1209690 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9545398384 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 15 RedAO= T EigKep= 7.08D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day1\wd812_bh3d3h_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 (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (A2") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=887266. 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) = -26.4547750965 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0208 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.031371651 0.000000000 3 1 0.027168647 0.015685826 0.000000000 4 1 -0.027168647 0.015685826 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031371651 RMS 0.015685826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031371651 RMS 0.020537567 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10238 R2 0.00065 0.10238 R3 0.00065 0.00065 0.10238 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10173 0.10173 0.10369 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.44871. Iteration 1 RMS(Cart)= 0.10175703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40592 -0.03137 -0.15544 0.00000 -0.15544 2.25048 R2 2.40592 -0.03137 -0.15544 0.00000 -0.15544 2.25048 R3 2.40592 -0.03137 -0.15544 0.00000 -0.15544 2.25048 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031372 0.000450 NO RMS Force 0.020538 0.000300 NO Maximum Displacement 0.155436 0.001800 NO RMS Displacement 0.101757 0.001200 NO Predicted change in Energy=-1.087121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.190903 0.000000 3 1 0 -1.031353 -0.595452 0.000000 4 1 0 1.031353 -0.595452 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190903 0.000000 3 H 1.190903 2.062705 0.000000 4 H 1.190903 2.062705 2.062705 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.190903 0.000000 3 1 0 1.031353 -0.595452 0.000000 4 1 0 -1.031353 -0.595452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.7152653 235.7152653 117.8576327 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4348765768 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 15 RedAO= T EigKep= 5.76D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day1\wd812_bh3d3h_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 (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (A2") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=887266. 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) = -26.4622480519 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0126 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.001680150 0.000000000 3 1 -0.001455053 -0.000840075 0.000000000 4 1 0.001455053 -0.000840075 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680150 RMS 0.000840075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680150 RMS 0.001099917 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.47D-03 DEPred=-1.09D-02 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0767D-01 Trust test= 6.87D-01 RLast= 2.69D-01 DXMaxT set to 8.08D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13870 R2 0.03697 0.13870 R3 0.03697 0.03697 0.13870 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10173 0.10173 0.16000 0.16000 Eigenvalues --- 0.21264 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04194. Iteration 1 RMS(Cart)= 0.00426804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.19D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25048 0.00168 0.00652 0.00000 0.00652 2.25700 R2 2.25048 0.00168 0.00652 0.00000 0.00652 2.25700 R3 2.25048 0.00168 0.00652 0.00000 0.00652 2.25700 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.006520 0.001800 NO RMS Displacement 0.004268 0.001200 NO Predicted change in Energy=-1.930430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194353 0.000000 3 1 0 -1.034340 -0.597177 0.000000 4 1 0 1.034340 -0.597177 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194353 0.000000 3 H 1.194353 2.068681 0.000000 4 H 1.194353 2.068681 2.068681 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194353 0.000000 3 1 0 1.034340 -0.597177 0.000000 4 1 0 -1.034340 -0.597177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3554654 234.3554654 117.1777327 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4134003107 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 15 RedAO= T EigKep= 5.81D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day1\wd812_bh3d3h_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 (A1') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=887266. 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. SCF Done: E(RB3LYP) = -26.4622643764 A.U. after 6 cycles NFock= 6 Conv=0.68D-09 -V/T= 2.0129 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000006005 0.000000000 3 1 0.000005200 0.000003002 0.000000000 4 1 -0.000005200 0.000003002 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006005 RMS 0.000003002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006005 RMS 0.000003931 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.63D-05 DEPred=-1.93D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.3583D+00 3.3877D-02 Trust test= 8.46D-01 RLast= 1.13D-02 DXMaxT set to 8.08D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15403 R2 0.05230 0.15403 R3 0.05230 0.05230 0.15403 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10173 0.10173 0.16000 0.16000 Eigenvalues --- 0.25863 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00359. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 R2 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 R3 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.091081D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194353 0.000000 3 1 0 -1.034340 -0.597177 0.000000 4 1 0 1.034340 -0.597177 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194353 0.000000 3 H 1.194353 2.068681 0.000000 4 H 1.194353 2.068681 2.068681 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194353 0.000000 3 1 0 1.034340 -0.597177 0.000000 4 1 0 -1.034340 -0.597177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3554654 234.3554654 117.1777327 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18859 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60781 1.09341 1.14259 Alpha virt. eigenvalues -- 1.14259 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849384 0.401083 0.401083 0.401083 2 H 0.401083 0.628069 -0.023348 -0.023348 3 H 0.401083 -0.023348 0.628069 -0.023348 4 H 0.401083 -0.023348 -0.023348 0.628069 Mulliken charges: 1 1 B -0.052633 2 H 0.017544 3 H 0.017544 4 H 0.017544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3142 YY= -9.3142 ZZ= -7.2604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0781 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0781 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5454 YYYY= -23.5454 ZZZZ= -7.4126 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8485 XXZZ= -5.3471 YYZZ= -5.3471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413400310747D+00 E-N=-7.496435858150D+01 KE= 2.612414034416D+01 Symmetry A1 KE= 2.468258865938D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441551684779D+00 Symmetry B2 KE= 2.254254702324D-33 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|3-21G|B1H3|WD812|02-Feb-201 5|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,0.,0 .,0.|H,-0.000000001,1.1943534099,0.|H,-1.0343403936,-0.5971767059,0.|H ,1.0343403946,-0.5971767041,0.||Version=EM64W-G09RevD.01|State=1-A1'|H F=-26.4622644|RMSD=6.764e-010|RMSF=3.002e-006|Dipole=0.,0.,0.|Quadrupo le=-0.5089726,-0.5089726,1.0179451,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 02 15:23:08 2015.