Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\LJR-BH 3 opt -631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00129 0. H 1.1917 0.06665 0. H -0.6492 0.99615 0. H -0.5425 -1.06927 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 estimate D2E/DX2 ! ! R2 R(1,3) 1.1879 estimate D2E/DX2 ! ! R3 R(1,4) 1.2002 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9874 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0124 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0002 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 0.001293 0.000000 2 1 0 1.191697 0.066650 0.000000 3 1 0 -0.649199 0.996154 0.000000 4 1 0 -0.542498 -1.069266 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193488 0.000000 3 H 1.187943 2.062250 0.000000 4 H 1.200167 2.073099 2.068174 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 0.001293 0.000000 2 1 0 1.191697 0.066650 0.000000 3 1 0 -0.649199 0.996154 0.000000 4 1 0 -0.542498 -1.069266 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9748200 233.1289356 117.2716226 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 7.4165463006 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= 3.61D-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-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) = -26.6152873241 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0115 ********************************************************************** 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 -- -6.77188 -0.51231 -0.35126 -0.35001 Alpha virt. eigenvalues -- -0.06612 0.16754 0.17828 0.17975 0.38058 Alpha virt. eigenvalues -- 0.38210 0.44401 0.47426 0.90078 0.90385 Alpha virt. eigenvalues -- 0.91261 1.17055 1.17121 1.57436 1.61519 Alpha virt. eigenvalues -- 1.62333 2.00622 2.21109 2.38769 2.39402 Alpha virt. eigenvalues -- 2.54694 2.55206 2.99824 3.23688 3.24629 Alpha virt. eigenvalues -- 3.46402 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673521 0.410589 0.411156 0.409900 2 H 0.410589 0.671720 -0.025588 -0.025169 3 H 0.411156 -0.025588 0.670512 -0.025358 4 H 0.409900 -0.025169 -0.025358 0.673185 Mulliken charges: 1 1 B 0.094833 2 H -0.031553 3 H -0.030723 4 H -0.032558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0135 Z= 0.0000 Tot= 0.0135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0214 YY= -9.0229 ZZ= -6.9828 XY= -0.0045 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6790 YY= -0.6805 ZZ= 1.3596 XY= -0.0045 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1134 YYY= 0.0232 ZZZ= 0.0000 XYY= -0.1133 XXY= 0.0327 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0177 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5657 YYYY= -22.6011 ZZZZ= -6.6317 XXXY= -0.0571 XXXZ= 0.0000 YYYX= -0.0504 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5285 XXZZ= -5.0981 YYZZ= -5.1049 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0205 N-N= 7.416546300627D+00 E-N=-7.540207195924D+01 KE= 2.631337185419D+01 Symmetry A' KE= 2.631337185419D+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 0.000050108 -0.004724939 0.000000000 2 1 -0.000551723 -0.000177574 0.000000000 3 1 -0.001199929 0.001690897 0.000000000 4 1 0.001701544 0.003211617 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724939 RMS 0.001829667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003633919 RMS 0.001597643 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 0.25147 R2 0.00000 0.25567 R3 0.00000 0.00000 0.24653 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 0.24653 0.25147 Eigenvalues --- 0.25567 RFO step: Lambda=-7.19275067D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00554350 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25537 -0.00056 0.00000 -0.00223 -0.00223 2.25314 R2 2.24489 0.00207 0.00000 0.00810 0.00810 2.25299 R3 2.26799 -0.00363 0.00000 -0.01474 -0.01474 2.25325 A1 2.09418 0.00017 0.00000 0.00107 0.00107 2.09524 A2 2.09461 -0.00016 0.00000 -0.00100 -0.00100 2.09361 A3 2.09440 -0.00001 0.00000 -0.00007 -0.00007 2.09433 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003634 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.008459 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-3.597418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 -0.001018 0.000000 2 1 0 1.190563 0.063452 0.000000 3 1 0 -0.651920 0.997187 0.000000 4 1 0 -0.538642 -1.064790 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192308 0.000000 3 H 1.192230 2.065576 0.000000 4 H 1.192369 2.064723 2.065085 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 0.000137 0.000000 2 1 0 1.190784 0.060404 0.000000 3 1 0 -0.648391 1.000637 0.000000 4 1 0 -0.542393 -1.061726 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2751704 235.0498401 117.5812256 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 7.4261531088 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: "\\icnas1.cc.ic.ac.uk\ljr12\Year 3\Inornanic Computational\3rdyearlab\LJR-BH3 opt -631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001765 Ang= 0.20 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-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) = -26.6153235642 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 0.000006246 -0.000128711 0.000000000 2 1 0.000004965 0.000060383 0.000000000 3 1 0.000008517 0.000048618 0.000000000 4 1 -0.000019728 0.000019709 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128711 RMS 0.000044244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070403 RMS 0.000039009 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 Update second derivatives using D2CorX and points 1 2 DE= -3.62D-05 DEPred=-3.60D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 5.0454D-01 5.1079D-02 Trust test= 1.01D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25161 R2 -0.00001 0.25383 R3 0.00046 0.00166 0.24637 A1 -0.00058 0.00193 -0.00358 0.16041 A2 0.00054 -0.00178 0.00330 -0.00038 0.16035 A3 0.00004 -0.00015 0.00027 -0.00003 0.00003 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. Eigenvalues --- 0.00230 0.16000 0.16040 0.24630 0.25167 Eigenvalues --- 0.25422 RFO step: Lambda=-6.27271850D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00359. Iteration 1 RMS(Cart)= 0.00021359 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25314 0.00001 -0.00001 0.00004 0.00003 2.25317 R2 2.25299 0.00004 0.00003 0.00012 0.00015 2.25314 R3 2.25325 -0.00001 -0.00005 0.00001 -0.00005 2.25320 A1 2.09524 -0.00007 0.00000 -0.00044 -0.00044 2.09480 A2 2.09361 0.00006 0.00000 0.00041 0.00041 2.09402 A3 2.09433 0.00001 0.00000 0.00003 0.00003 2.09437 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.183674D-08 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) 1.1922 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0486 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.955 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 119.9964 -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 -0.000001 -0.001018 0.000000 2 1 0 1.190563 0.063452 0.000000 3 1 0 -0.651920 0.997187 0.000000 4 1 0 -0.538642 -1.064790 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192308 0.000000 3 H 1.192230 2.065576 0.000000 4 H 1.192369 2.064723 2.065085 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 0.000137 0.000000 2 1 0 1.190784 0.060404 0.000000 3 1 0 -0.648391 1.000637 0.000000 4 1 0 -0.542393 -1.061726 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2751704 235.0498401 117.5812256 ********************************************************************** 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 -- -6.77139 -0.51254 -0.35087 -0.35072 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17921 0.17938 0.38112 Alpha virt. eigenvalues -- 0.38117 0.44413 0.47384 0.90314 0.90345 Alpha virt. eigenvalues -- 0.91302 1.17079 1.17091 1.57604 1.62035 Alpha virt. eigenvalues -- 1.62093 2.00618 2.21193 2.39212 2.39260 Alpha virt. eigenvalues -- 2.55186 2.55249 3.00187 3.24471 3.24515 Alpha virt. eigenvalues -- 3.46265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673006 0.410817 0.410830 0.410805 2 H 0.410817 0.671539 -0.025388 -0.025454 3 H 0.410830 -0.025388 0.671475 -0.025425 4 H 0.410805 -0.025454 -0.025425 0.671610 Mulliken charges: 1 1 B 0.094542 2 H -0.031514 3 H -0.031491 4 H -0.031537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0168 YY= -9.0172 ZZ= -6.9774 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6797 YY= -0.6800 ZZ= 1.3598 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1121 YYY= -0.0168 ZZZ= 0.0000 XYY= -0.1122 XXY= 0.0175 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5339 YYYY= -22.5329 ZZZZ= -6.6223 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0905 YYZZ= -5.0902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 7.426153108815D+00 E-N=-7.542510535247D+01 KE= 2.631799282693D+01 Symmetry A' KE= 2.631799282693D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H3|LJR12|11-No v-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||BH3 Optimisation||0,1|B,-0.0000009677,-0.0010181289,0.|H,1.19056 32021,0.0634521504,0.|H,-0.6519203389,0.9971866183,0.|H,-0.5386418954, -1.0647896397,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|R MSD=8.627e-009|RMSF=4.424e-005|Dipole=-0.000006,0.0002226,0.|Quadrupol e=-0.5053395,-0.5056025,1.010942,-0.0007741,0.,0.|PG=CS [SG(B1H3)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 14:44:25 2014.