Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\bh3-opt-3H(higherbasisset) Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=conver=9 int=u ltrafine ---------------------------------------------------------------------- 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; ------------ JW_bh3_freq2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H 0.47415 1.094 0. H 0.71034 -0.95762 0. H -1.18449 -0.13646 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 estimate D2E/DX2 ! ! R2 R(1,3) 1.1923 estimate D2E/DX2 ! ! R3 R(1,4) 1.1923 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0007 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0053 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.994 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 0.000016 0.000000 2 1 0 0.474150 1.094002 0.000000 3 1 0 0.710339 -0.957620 0.000000 4 1 0 -1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192319 0.000000 3 H 1.192329 2.065173 0.000000 4 H 1.192326 2.065218 2.065109 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 -0.474150 1.094002 0.000000 3 1 0 -0.710339 -0.957620 0.000000 4 1 0 1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1682129 235.1393341 117.5768863 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260160607 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153235986 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90330 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17086 1.57602 1.62058 Alpha virt. eigenvalues -- 1.62065 2.00618 2.21192 2.39231 2.39237 Alpha virt. eigenvalues -- 2.55210 2.55218 3.00182 3.24485 3.24491 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673013 0.410815 0.410813 0.410814 2 H 0.410815 0.671537 -0.025421 -0.025418 3 H 0.410813 -0.025421 0.671552 -0.025426 4 H 0.410814 -0.025418 -0.025426 0.671546 Mulliken charges: 1 1 B 0.094546 2 H -0.031513 3 H -0.031517 4 H -0.031516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9775 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3597 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1068 YYY= 0.0383 ZZZ= 0.0000 XYY= -0.1069 XXY= -0.0383 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5343 ZZZZ= -6.6224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426016060664D+00 E-N=-7.542477823369D+01 KE= 2.631792684474D+01 Symmetry A' KE= 2.631792684474D+01 Symmetry A" KE= 0.000000000000D+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 5 -0.000000238 -0.000013081 0.000000000 2 1 -0.000001690 0.000003621 0.000000000 3 1 0.000003628 0.000002256 0.000000000 4 1 -0.000001700 0.000007204 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013081 RMS 0.000004656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008719 RMS 0.000004554 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25235 R2 0.00000 0.25234 R3 0.00000 0.00000 0.25234 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 0.16000 0.16000 0.25234 0.25234 Eigenvalues --- 0.25235 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.97D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00000 0.00000 0.00001 0.00001 2.25317 R2 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 R3 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 A1 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09449 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A3 2.09429 0.00001 0.00000 0.00005 0.00005 2.09434 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-4.445664D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.994 -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 0.000016 0.000000 2 1 0 0.474150 1.094002 0.000000 3 1 0 0.710339 -0.957620 0.000000 4 1 0 -1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192319 0.000000 3 H 1.192329 2.065173 0.000000 4 H 1.192326 2.065218 2.065109 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 -0.474150 1.094002 0.000000 3 1 0 -0.710339 -0.957620 0.000000 4 1 0 1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1682129 235.1393341 117.5768863 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B1H3|JCW311|27-F eb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=con ver=9 int=ultrafine||JW_bh3_freq2||0,1|B,0.,0.000016,0.|H,0.47415,1.09 4002,0.|H,0.710339,-0.95762,0.|H,-1.184489,-0.136462,0.||Version=EM64W -G09RevD.01|State=1-A'|HF=-26.6153236|RMSD=8.134e-010|RMSF=4.656e-006| Dipole=0.0000003,0.0000243,0.|Quadrupole=-0.5055012,-0.5054388,1.01094 ,0.0000884,0.,0.|PG=CS [SG(B1H3)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 13:38:40 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\bh3-opt-3H(higherbasisset).chk" ------------ JW_bh3_freq2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.000016,0. H,0,0.47415,1.094002,0. H,0,0.710339,-0.95762,0. H,0,-1.184489,-0.136462,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1923 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0007 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0053 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.994 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 0.474150 1.094002 0.000000 3 1 0 0.710339 -0.957620 0.000000 4 1 0 -1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192319 0.000000 3 H 1.192329 2.065173 0.000000 4 H 1.192326 2.065218 2.065109 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 -0.474150 1.094002 0.000000 3 1 0 -0.710339 -0.957620 0.000000 4 1 0 1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1682129 235.1393341 117.5768863 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260160607 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\bh3-opt-3H(higherbasisset).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') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153235986 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970426. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.58D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.91D-05 1.85D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.40D-09 3.46D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.03D-12 4.74D-07. 1 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 2.37D-16 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 58 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90330 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17086 1.57602 1.62058 Alpha virt. eigenvalues -- 1.62065 2.00618 2.21192 2.39231 2.39237 Alpha virt. eigenvalues -- 2.55210 2.55218 3.00182 3.24485 3.24491 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673013 0.410815 0.410813 0.410814 2 H 0.410815 0.671537 -0.025421 -0.025418 3 H 0.410813 -0.025421 0.671552 -0.025426 4 H 0.410814 -0.025418 -0.025426 0.671546 Mulliken charges: 1 1 B 0.094546 2 H -0.031513 3 H -0.031517 4 H -0.031516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513690 2 H -0.171220 3 H -0.171239 4 H -0.171231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9775 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3597 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1068 YYY= 0.0383 ZZZ= 0.0000 XYY= -0.1069 XXY= -0.0383 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5343 ZZZZ= -6.6224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426016060664D+00 E-N=-7.542477823510D+01 KE= 2.631792684564D+01 Symmetry A' KE= 2.631792684564D+01 Symmetry A" KE= 3.902237308620D-66 Exact polarizability: 15.869 0.000 15.870 0.000 0.000 8.184 Approx polarizability: 18.730 0.000 18.730 0.000 0.000 10.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.0354 -14.7616 -4.6474 -0.0002 -0.0002 0.0004 Low frequencies --- 1162.9341 1213.1011 1213.1833 Diagonal vibrational polarizability: 0.7180724 0.7180403 1.8418777 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 1162.9341 1213.1011 1213.1833 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9985 0.9600 0.9601 IR Inten -- 92.5631 14.0557 14.0568 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.09 -0.04 0.00 -0.04 0.09 0.00 2 1 0.00 0.00 -0.57 0.74 0.32 0.00 -0.03 0.08 0.00 3 1 0.00 0.00 -0.57 0.28 -0.30 0.00 0.59 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.02 0.41 0.00 -0.12 -0.69 0.00 4 5 6 A' A' A' Frequencies -- 2582.4598 2715.5447 2715.6299 Red. masses -- 1.0078 1.1273 1.1274 Frc consts -- 3.9601 4.8980 4.8984 IR Inten -- 0.0000 126.3476 126.3215 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.07 0.08 0.00 0.08 -0.07 0.00 2 1 0.23 -0.53 0.00 0.15 -0.31 0.00 -0.29 0.67 0.00 3 1 0.34 0.46 0.00 -0.48 -0.65 0.00 0.05 0.04 0.00 4 1 -0.57 0.07 0.00 -0.46 0.07 0.00 -0.66 0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67426 7.67520 15.34946 X -0.58210 0.81312 0.00000 Y 0.81312 0.58210 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28628 11.28489 5.64279 Rotational constants (GHZ): 235.16821 235.13933 117.57689 Zero-point vibrational energy 69400.5 (Joules/Mol) 16.58711 (Kcal/Mol) Vibrational temperatures: 1673.20 1745.38 1745.50 3715.58 3907.06 (Kelvin) 3907.18 Zero-point correction= 0.026433 (Hartree/Particle) Thermal correction to Energy= 0.029317 Thermal correction to Enthalpy= 0.030261 Thermal correction to Gibbs Free Energy= 0.007190 Sum of electronic and zero-point Energies= -26.588890 Sum of electronic and thermal Energies= -26.586006 Sum of electronic and thermal Enthalpies= -26.585062 Sum of electronic and thermal Free Energies= -26.608134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 48.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.566 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.492938D-03 -3.307208 -7.615128 Total V=0 0.709928D+09 8.851214 20.380674 Vib (Bot) 0.700915D-12 -12.154335 -27.986390 Vib (V=0) 0.100946D+01 0.004088 0.009412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340374D+03 2.531956 5.830044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000240 -0.000013080 0.000000000 2 1 -0.000001690 0.000003621 0.000000000 3 1 0.000003629 0.000002255 0.000000000 4 1 -0.000001699 0.000007204 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013080 RMS 0.000004656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008719 RMS 0.000004554 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25070 R2 0.00183 0.25069 R3 0.00183 0.00183 0.25070 A1 0.00425 0.00425 -0.00850 0.05658 A2 0.00425 -0.00851 0.00425 -0.02829 0.05658 A3 -0.00850 0.00425 0.00425 -0.02829 -0.02829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05659 D1 0.00000 0.05136 ITU= 0 Eigenvalues --- 0.05136 0.08388 0.08390 0.24985 0.24986 Eigenvalues --- 0.25436 Angle between quadratic step and forces= 7.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00000 0.00000 0.00002 0.00002 2.25317 R2 2.25318 0.00000 0.00000 0.00000 0.00000 2.25317 R3 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 A1 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09449 -0.00001 0.00000 -0.00009 -0.00009 2.09440 A3 2.09429 0.00001 0.00000 0.00010 0.00010 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000087 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-8.423992D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|B1H3|JCW311|27-F eb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||JW_bh3_freq2||0,1|B,0.,0.000016,0.|H,0.47415,1.094002,0.| H,0.710339,-0.95762,0.|H,-1.184489,-0.136462,0.||Version=EM64W-G09RevD .01|State=1-A'|HF=-26.6153236|RMSD=1.712e-010|RMSF=4.656e-006|ZeroPoin t=0.0264332|Thermal=0.0293171|Dipole=0.0000003,0.0000243,0.|DipoleDeri v=0.5332501,-0.0000126,0.,-0.0000151,0.5332465,0.,0.,0.,0.4745747,-0.1 16176,-0.0656933,0.,-0.0656892,-0.2392883,0.,0.,0.,-0.1581964,-0.15164 52,0.0861689,0.,0.0861824,-0.2038899,0.,0.,0.,-0.1581813,-0.2654289,-0 .020463,0.,-0.0204782,-0.0900683,0.,0.,0.,-0.158197|Polar=15.8691266,0 .0000818,15.8695138,0.,0.,8.1844959|PG=CS [SG(B1H3)]|NImag=0||0.419107 34,0.00002785,0.41911911,0.,0.,0.12140155,-0.07177199,-0.07250825,0.,0 .06779071,-0.07250782,-0.20763996,0.,0.07927465,0.21634281,0.,0.,-0.04 046546,0.,0.,0.01348033,-0.11087301,0.09507573,0.,0.00785073,-0.007169 83,0.,0.11054713,0.09507697,-0.16852411,0.,0.01138522,-0.01021252,0.,- 0.10395268,0.17357636,0.,0.,-0.04046896,0.,0.,0.01349390,0.,0.,0.01348 265,-0.23646233,-0.02259533,0.,-0.00386945,0.00040300,0.,-0.00752485,- 0.00250951,0.,0.24785664,-0.02259700,-0.04295504,0.,-0.01815162,0.0015 0967,0.,0.01604678,0.00516027,0.,0.02470184,0.03628509,0.,0.,-0.040467 13,0.,0.,0.01349124,0.,0.,0.01349241,0.,0.,0.01348349||0.00000024,0.00 001308,0.,0.00000169,-0.00000362,0.,-0.00000363,-0.00000226,0.,0.00000 170,-0.00000720,0.|||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 13:38:46 2014.