Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4404. 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 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\NH3BH3\new bh3 keywords opt imization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- BH3 optimization keywords ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.03279 1.29508 0. H 1.21279 1.29508 0. H -0.55721 2.31699 0. H -0.55721 0.27317 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.032787 1.295082 0.000000 2 1 0 1.212787 1.295082 0.000000 3 1 0 -0.557213 2.316992 0.000000 4 1 0 -0.557213 0.273172 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Rotational constants (GHZ): 240.0914977 240.0914940 120.0457479 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5035762048 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 off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.47D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -26.6151124220 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.76753 -0.51445 -0.35204 -0.35204 Alpha virt. eigenvalues -- -0.06557 0.17374 0.18220 0.18220 0.37954 Alpha virt. eigenvalues -- 0.37954 0.44508 0.47063 0.90870 0.90870 Alpha virt. eigenvalues -- 0.92146 1.17078 1.17078 1.58598 1.63359 Alpha virt. eigenvalues -- 1.63359 2.00606 2.21848 2.40463 2.40463 Alpha virt. eigenvalues -- 2.57355 2.57355 3.02853 3.27310 3.27310 Alpha virt. eigenvalues -- 3.45217 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.668946 0.412916 0.412916 0.412916 2 H 0.412916 0.669479 -0.025813 -0.025813 3 H 0.412916 -0.025813 0.669479 -0.025813 4 H 0.412916 -0.025813 -0.025813 0.669479 Mulliken charges: 1 1 B 0.092306 2 H -0.030769 3 H -0.030769 4 H -0.030769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 81.3664 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= -8.9760 YY= -8.9760 ZZ= -6.9344 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6805 YY= -0.6805 ZZ= 1.3611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7801 YYY= -34.8740 ZZZ= 0.0000 XYY= -0.3971 XXY= -11.6247 XXZ= 0.0000 XZZ= -0.2274 YZZ= -8.9806 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.1850 YYYY= -112.4699 ZZZZ= -6.5486 XXXY= -1.0103 XXXZ= 0.0000 YYYX= -1.5427 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.4515 XXZZ= -5.0109 YYZZ= -16.6341 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2944 N-N= 7.503576204808D+00 E-N=-7.561008242971D+01 KE= 2.635570915048D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000011 -0.000000004 0.000000000 2 1 0.006105112 0.000000000 0.000000000 3 1 -0.003052552 0.005287251 0.000000000 4 1 -0.003052550 -0.005287248 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105112 RMS 0.003052574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006105170 RMS 0.003996758 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 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 0.26185 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-4.26342191D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01523890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 R2 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 R3 2.22988 0.00611 0.00000 0.02328 0.02328 2.25315 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006105 0.000015 NO RMS Force 0.003997 0.000010 NO Maximum Displacement 0.023278 0.000060 NO RMS Displacement 0.015239 0.000040 NO Predicted change in Energy=-2.135182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.032787 1.295082 0.000000 2 1 0 1.225105 1.295082 0.000000 3 1 0 -0.563372 2.327660 0.000000 4 1 0 -0.563372 0.262504 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065155 0.000000 4 H 1.192318 2.065155 2.065156 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.1563147 235.1561916 117.5781266 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260552272 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 off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.55D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tew111\Computational\Inorganic\NH3BH3\new bh3 keywords optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -26.6153236358 A.U. after 8 cycles NFock= 8 Conv=0.91D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000212 0.000000000 0.000000000 2 1 0.000004412 0.000000000 0.000000000 3 1 -0.000002100 0.000003670 0.000000000 4 1 -0.000002100 -0.000003670 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004412 RMS 0.000002146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004412 RMS 0.000002809 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= -2.11D-04 DEPred=-2.14D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2095D-01 Trust test= 9.89D-01 RLast= 4.03D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26192 R2 0.00008 0.26193 R3 0.00008 0.00008 0.26193 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.26185 0.26185 Eigenvalues --- 0.26209 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 R2 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 R3 2.25315 0.00000 0.00002 0.00000 0.00002 2.25317 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000017 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.052583D-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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.032787 1.295082 0.000000 2 1 0 1.225105 1.295082 0.000000 3 1 0 -0.563372 2.327660 0.000000 4 1 0 -0.563372 0.262504 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065155 0.000000 4 H 1.192318 2.065155 2.065156 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.1563147 235.1561916 117.5781266 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55215 3.00184 3.24489 3.24489 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410815 0.410815 0.410815 2 H 0.410815 0.671544 -0.025422 -0.025422 3 H 0.410815 -0.025422 0.671544 -0.025422 4 H 0.410815 -0.025422 -0.025422 0.671544 Mulliken charges: 1 1 B 0.094545 2 H -0.031515 3 H -0.031515 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): = 81.7725 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= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7734 YYY= -35.0335 ZZZ= 0.0000 XYY= -0.4091 XXY= -11.6778 XXZ= 0.0000 XZZ= -0.2288 YZZ= -9.0363 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5772 YYYY= -113.2764 ZZZZ= -6.6224 XXXY= -1.0017 XXXZ= 0.0000 YYYX= -1.5896 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.6522 XXZZ= -5.0980 YYZZ= -16.7933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2963 N-N= 7.426055227189D+00 E-N=-7.542487134457D+01 KE= 2.631794538537D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H3|TEW111|15-N ov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||BH3 optimization keywords||0,1|B,0.0327868263,1 .2950819481,0.|H,1.2251048325,1.2950819484,0.|H,-0.5633720614,2.327659 832,0.|H,-0.5633720575,0.2625040614,0.||Version=EM64W-G09RevD.01|HF=-2 6.6153236|RMSD=9.135e-010|RMSF=2.146e-006|Dipole=0.,0.,0.|Quadrupole=- 0.5054707,-0.50547,1.0109407,0.,0.,0.|PG=CS [SG(B1H3)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN 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 Fri Nov 15 17:03:58 2013.