Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3748. 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 24-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\tw2011\Desktop\inorganic\bh3 better set.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H 0.14391 -1.17894 0. H -1.09294 0.46484 0. H 0.94902 0.714 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1877 estimate D2E/DX2 ! ! R2 R(1,3) 1.1877 estimate D2E/DX2 ! ! R3 R(1,4) 1.1876 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9993 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9955 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0052 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 0.000021 0.000000 2 1 0 0.143914 -1.178943 0.000000 3 1 0 -1.092939 0.464840 0.000000 4 1 0 0.949025 0.713997 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187715 0.000000 3 H 1.187675 2.057141 0.000000 4 H 1.187607 2.057042 2.057109 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 0.000021 0.000000 2 1 0 -0.143914 -1.178943 0.000000 3 1 0 1.092939 0.464840 0.000000 4 1 0 -0.949025 0.713997 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.0155267 236.9888280 118.5010883 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 7.4551446933 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= 3.56D-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) = -26.6152937184 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0108 ********************************************************************** 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 -- -6.76994 -0.51326 -0.35127 -0.35125 Alpha virt. eigenvalues -- -0.06587 0.17041 0.18038 0.18041 0.38053 Alpha virt. eigenvalues -- 0.38054 0.44450 0.47264 0.90530 0.90535 Alpha virt. eigenvalues -- 0.91617 1.17080 1.17082 1.57977 1.62545 Alpha virt. eigenvalues -- 1.62552 2.00612 2.21436 2.39692 2.39701 Alpha virt. eigenvalues -- 2.56011 2.56017 3.01191 3.25543 3.25551 Alpha virt. eigenvalues -- 3.45869 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.671469 0.411605 0.411610 0.411618 2 H 0.411605 0.670780 -0.025569 -0.025574 3 H 0.411610 -0.025569 0.670761 -0.025568 4 H 0.411618 -0.025574 -0.025568 0.670748 Mulliken charges: 1 1 B 0.093698 2 H -0.031241 3 H -0.031234 4 H -0.031223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.6719 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= -9.0015 YY= -9.0017 ZZ= -6.9612 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6803 ZZ= 1.3603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0388 YYY= -0.1019 ZZZ= 0.0000 XYY= -0.0390 XXY= 0.1023 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3847 YYYY= -22.3853 ZZZZ= -6.5945 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4617 XXZZ= -5.0575 YYZZ= -5.0575 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 7.455144693289D+00 E-N=-7.549443182211D+01 KE= 2.633207767890D+01 Symmetry A' KE= 2.633207767890D+01 Symmetry A" KE= 2.787879982743D-66 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 -0.000018737 -0.000043105 0.000000000 2 1 0.000269197 -0.002229588 0.000000000 3 1 -0.002081665 0.000887792 0.000000000 4 1 0.001831205 0.001384901 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229588 RMS 0.001134258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295916 RMS 0.001484988 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 0.25584 R2 0.00000 0.25587 R3 0.00000 0.00000 0.25592 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 0.25584 0.25587 Eigenvalues --- 0.25592 RFO step: Lambda=-6.03123365D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00580199 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24446 0.00225 0.00000 0.00878 0.00878 2.25323 R2 2.24438 0.00226 0.00000 0.00884 0.00884 2.25322 R3 2.24425 0.00230 0.00000 0.00897 0.00897 2.25322 A1 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A2 2.09432 0.00001 0.00000 0.00004 0.00004 2.09436 A3 2.09449 -0.00001 0.00000 -0.00004 -0.00004 2.09445 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.008767 0.001800 NO RMS Displacement 0.005802 0.001200 NO Predicted change in Energy=-3.016328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000005 -0.000006 0.000000 2 1 0 0.144455 -1.183582 0.000000 3 1 0 -1.097245 0.466656 0.000000 4 1 0 0.952794 0.716848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192359 0.000000 3 H 1.192355 2.065213 0.000000 4 H 1.192353 2.065199 2.065249 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 0.000008 0.000000 2 1 0 0.218795 -1.172105 0.000000 3 1 0 0.905692 0.775528 0.000000 4 1 0 -1.124486 0.396538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1483539 235.1346020 117.5707389 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 7.4258219258 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\tw2011\Desktop\inorganic\bh3 better set.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988319 0.000000 0.000000 -0.152402 Ang= -17.53 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) = -26.6153236311 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 0.000002021 -0.000004389 0.000000000 2 1 -0.000002326 0.000011037 0.000000000 3 1 0.000010547 -0.000002929 0.000000000 4 1 -0.000010242 -0.000003719 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011037 RMS 0.000005694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011237 RMS 0.000007315 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= -2.99D-05 DEPred=-3.02D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.0454D-01 4.6053D-02 Trust test= 9.92D-01 RLast= 1.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25630 R2 0.00044 0.25630 R3 0.00043 0.00041 0.25632 A1 -0.00001 -0.00001 -0.00001 0.16000 A2 -0.00012 -0.00012 -0.00012 0.00000 0.16000 A3 0.00013 0.00013 0.00013 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. Eigenvalues --- 0.00230 0.16000 0.16000 0.25586 0.25590 Eigenvalues --- 0.25717 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00480. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25323 -0.00001 -0.00004 0.00000 -0.00004 2.25319 R2 2.25322 -0.00001 -0.00004 0.00000 -0.00004 2.25318 R3 2.25322 -0.00001 -0.00004 0.00000 -0.00004 2.25318 A1 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A2 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A3 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 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 0.000007 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-7.533272D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9978 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0031 -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 -0.000005 -0.000006 0.000000 2 1 0 0.144455 -1.183582 0.000000 3 1 0 -1.097245 0.466656 0.000000 4 1 0 0.952794 0.716848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192359 0.000000 3 H 1.192355 2.065213 0.000000 4 H 1.192353 2.065199 2.065249 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 0.000008 0.000000 2 1 0 0.218795 -1.172105 0.000000 3 1 0 0.905692 0.775528 0.000000 4 1 0 -1.124486 0.396538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1483539 235.1346020 117.5707389 ********************************************************************** 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 -- -6.77141 -0.51253 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16838 0.17928 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47385 0.90326 0.90328 Alpha virt. eigenvalues -- 0.91299 1.17085 1.17086 1.57600 1.62057 Alpha virt. eigenvalues -- 1.62060 2.00618 2.21190 2.39229 2.39232 Alpha virt. eigenvalues -- 2.55206 2.55210 3.00176 3.24479 3.24482 Alpha virt. eigenvalues -- 3.46270 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673025 0.410808 0.410809 0.410808 2 H 0.410808 0.671553 -0.025421 -0.025422 3 H 0.410809 -0.025421 0.671547 -0.025418 4 H 0.410808 -0.025422 -0.025418 0.671548 Mulliken charges: 1 1 B 0.094550 2 H -0.031518 3 H -0.031517 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8268 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= -9.0171 YY= -9.0172 ZZ= -6.9776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0597 YYY= -0.0966 ZZZ= 0.0000 XYY= 0.0597 XXY= 0.0966 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5352 YYYY= -22.5350 ZZZZ= -6.6226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5117 XXZZ= -5.0907 YYZZ= -5.0907 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425821925791D+00 E-N=-7.542431284302D+01 KE= 2.631783145496D+01 Symmetry A' KE= 2.631783145496D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d,p)|B1H3|TW2011|24-F eb-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Requir ed||0,1|B,-0.0000046801,-0.0000063832,0.|H,0.1444551711,-1.1835821798, 0.|H,-1.0972446767,0.4666560725,0.|H,0.9527941857,0.7168477005,0.||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RMSD=1.641e-009|RMSF=5 .694e-006|Dipole=-0.0000009,0.0000094,0.|Quadrupole=-0.505425,-0.50551 31,1.0109381,0.0000064,0.,0.|PG=CS [SG(B1H3)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN 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 Mon Feb 24 17:26:13 2014.