Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4492. 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 11-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_BH3_OPTAccurate.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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. 0.00003 0. H 0.76224 0.91994 0. H 0.41532 -1.12027 0. H -1.17756 0.20019 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 estimate D2E/DX2 ! ! R2 R(1,3) 1.1948 estimate D2E/DX2 ! ! R3 R(1,4) 1.1944 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.014 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9981 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9879 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 0.000027 0.000000 2 1 0 0.762240 0.919937 0.000000 3 1 0 0.415315 -1.120265 0.000000 4 1 0 -1.177555 0.200192 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194673 0.000000 3 H 1.194797 2.069488 0.000000 4 H 1.194446 2.069018 2.069019 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 0.000027 0.000000 2 1 0 -0.762240 0.919937 0.000000 3 1 0 -0.415315 -1.120265 0.000000 4 1 0 1.177555 0.200192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3142854 234.1726457 117.1217221 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 7.4116284660 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= 3.62D-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=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 (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=991291. 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) = -26.6153163999 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0116 ********************************************************************** 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 -- -6.77213 -0.51218 -0.35057 -0.35055 Alpha virt. eigenvalues -- -0.06614 0.16738 0.17872 0.17876 0.38143 Alpha virt. eigenvalues -- 0.38147 0.44396 0.47444 0.90225 0.90231 Alpha virt. eigenvalues -- 0.91145 1.17087 1.17089 1.57417 1.61802 Alpha virt. eigenvalues -- 1.61842 2.00622 2.21073 2.38998 2.39011 Alpha virt. eigenvalues -- 2.54804 2.54836 2.99682 3.23945 3.23985 Alpha virt. eigenvalues -- 3.46465 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673784 0.410415 0.410400 0.410435 2 H 0.410415 0.671927 -0.025330 -0.025353 3 H 0.410400 -0.025330 0.671966 -0.025357 4 H 0.410435 -0.025353 -0.025357 0.671906 Mulliken charges: 1 1 B 0.094967 2 H -0.031658 3 H -0.031679 4 H -0.031630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0248 YY= -9.0247 ZZ= -6.9855 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6797 ZZ= 1.3595 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1022 YYY= -0.0553 ZZZ= 0.0000 XYY= -0.1008 XXY= 0.0561 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6046 YYYY= -22.6121 ZZZZ= -6.6363 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5362 XXZZ= -5.1062 YYZZ= -5.1077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 7.411628465970D+00 E-N=-7.539034610496D+01 KE= 2.631095266031D+01 Symmetry A' KE= 2.631095266031D+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 0.000100367 -0.000074854 0.000000000 2 1 -0.000704877 -0.000871454 0.000000000 3 1 -0.000391018 0.001109808 0.000000000 4 1 0.000995527 -0.000163499 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109808 RMS 0.000553348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176521 RMS 0.000722996 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 0.25058 R2 0.00000 0.25049 R3 0.00000 0.00000 0.25075 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 0.25049 0.25058 Eigenvalues --- 0.25075 RFO step: Lambda=-1.46037270D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288524 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25761 -0.00112 0.00000 -0.00447 -0.00447 2.25313 R2 2.25784 -0.00118 0.00000 -0.00470 -0.00470 2.25314 R3 2.25718 -0.00101 0.00000 -0.00402 -0.00402 2.25315 A1 2.09464 -0.00002 0.00000 -0.00015 -0.00015 2.09449 A2 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A3 2.09418 0.00002 0.00000 0.00012 0.00012 2.09430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.004393 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-7.301863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000028 -0.000016 0.000000 2 1 0 0.760816 0.918024 0.000000 3 1 0 0.414579 -1.117941 0.000000 4 1 0 -1.175423 0.199824 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192312 2.065195 0.000000 4 H 1.192317 2.065147 2.065093 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 0.000015 0.000000 2 1 0 0.570612 1.046914 0.000000 3 1 0 -1.191950 -0.029380 0.000000 4 1 0 0.621338 -1.017610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1720721 235.1452543 117.5793312 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 7.4260932686 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\js4211\Year 3\Labs\Inorg1\JS_BH3_OPTAccurate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827858 0.000000 0.000000 0.560938 Ang= 68.24 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=991291. 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) = -26.6153237196 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0113 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 -0.000011592 -0.000005943 0.000000000 2 1 0.000009191 0.000007146 0.000000000 3 1 0.000010239 -0.000006572 0.000000000 4 1 -0.000007839 0.000005369 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011592 RMS 0.000006730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011367 RMS 0.000007800 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.32D-06 DEPred=-7.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-03 DXNew= 5.0454D-01 2.2903D-02 Trust test= 1.00D+00 RLast= 7.63D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25157 R2 0.00087 0.25122 R3 0.00077 0.00065 0.25133 A1 -0.00056 -0.00060 -0.00051 0.15998 A2 -0.00009 -0.00009 -0.00008 0.00000 0.16000 A3 0.00065 0.00068 0.00059 0.00002 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15998 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15994 0.16000 0.25051 0.25069 Eigenvalues --- 0.25294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.05032693D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99123 0.00877 Iteration 1 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25313 0.00001 0.00004 0.00001 0.00004 2.25318 R2 2.25314 0.00001 0.00004 0.00000 0.00004 2.25318 R3 2.25315 0.00001 0.00004 0.00000 0.00003 2.25319 A1 2.09449 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A3 2.09430 0.00001 0.00000 0.00005 0.00005 2.09435 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-9.815639D-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) 120.0053 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0002 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9946 -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 0.000028 -0.000016 0.000000 2 1 0 0.760816 0.918024 0.000000 3 1 0 0.414579 -1.117941 0.000000 4 1 0 -1.175423 0.199824 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192312 2.065195 0.000000 4 H 1.192317 2.065147 2.065093 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 0.000015 0.000000 2 1 0 0.570612 1.046914 0.000000 3 1 0 -1.191950 -0.029380 0.000000 4 1 0 0.621338 -1.017610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1720721 235.1452543 117.5793312 ********************************************************************** 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 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17086 1.57604 1.62060 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21193 2.39232 2.39238 Alpha virt. eigenvalues -- 2.55212 2.55219 3.00185 3.24488 3.24493 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410817 0.410816 0.410815 2 H 0.410817 0.671535 -0.025418 -0.025422 3 H 0.410816 -0.025418 0.671540 -0.025426 4 H 0.410815 -0.025422 -0.025426 0.671549 Mulliken charges: 1 1 B 0.094541 2 H -0.031513 3 H -0.031512 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): = 33.8254 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= -9.0170 YY= -9.0170 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1132 YYY= 0.0084 ZZZ= 0.0000 XYY= 0.1132 XXY= -0.0084 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5337 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426093268616D+00 E-N=-7.542496211788D+01 KE= 2.631796299782D+01 Symmetry A' KE= 2.631796299782D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|B1H3|JS4211|11-N ov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BH3_optimisation| |0,1|B,0.0000279911,-0.0000160778,0.|H,0.7608155557,0.9180238433,0.|H, 0.4145792746,-1.1179405714,0.|H,-1.1754228214,0.1998238059,0.||Version =EM64W-G09RevD.01|State=1-A'|HF=-26.6153237|RMSD=3.899e-009|RMSF=6.730 e-006|Dipole=0.0000223,0.0000046,0.|Quadrupole=-0.5055285,-0.5054127,1 .0109412,0.0000665,0.,0.|PG=CS [SG(B1H3)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 11 14:04:30 2013.