Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\sdb10\3rdyearlab\bh3_opt_631g_dp.chk ----------------------------------------- # opt b3lyp/6-31g(d,3p) 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=501,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=501,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- Improved Basis Set BH3 Optimisation ----------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.22503 0. H 1.06091 -0.61252 0. H -1.06091 -0.61252 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.225 estimate D2E/DX2 ! ! R2 R(1,3) 1.225 estimate D2E/DX2 ! ! R3 R(1,4) 1.225 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 0.000000 0.000000 0.000000 2 1 0 0.000000 1.225031 0.000000 3 1 0 1.060908 -0.612516 0.000000 4 1 0 -1.060908 -0.612516 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225031 0.000000 3 H 1.225031 2.121816 0.000000 4 H 1.225031 2.121816 2.121816 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.225031 0.000000 3 1 0 1.060908 -0.612516 0.000000 4 1 0 -1.060908 -0.612516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 222.7647898 222.7647898 111.3823949 Standard basis: 6-31G(d,3p) (6D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 67 primitive gaussians, 48 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.2277510013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 21 4 14 9 NBsUse= 48 1.00D-06 NBFU= 21 4 14 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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. Keep R1 ints in memory in canonical form, NReq=1617862. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6147598986 A.U. after 8 cycles Convg = 0.1636D-08 -V/T = 2.0143 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77960 -0.50872 -0.34882 -0.34882 Alpha virt. eigenvalues -- -0.06875 0.15132 0.16642 0.16642 0.32936 Alpha virt. eigenvalues -- 0.32936 0.38290 0.42669 0.42669 0.43246 Alpha virt. eigenvalues -- 0.60665 0.68534 0.68534 0.70964 0.80981 Alpha virt. eigenvalues -- 0.92190 0.92190 1.05456 1.26753 1.26753 Alpha virt. eigenvalues -- 1.49585 1.49585 1.80034 1.80034 1.81324 Alpha virt. eigenvalues -- 2.67501 2.67501 2.68738 2.75839 2.88031 Alpha virt. eigenvalues -- 2.88031 2.96177 3.31901 3.31901 3.55416 Alpha virt. eigenvalues -- 12.29874 12.29874 12.31181 12.37878 12.45521 Alpha virt. eigenvalues -- 12.45521 12.52709 12.62154 12.62154 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.900487 0.402113 0.402113 0.402113 2 H 0.402113 0.581607 -0.009664 -0.009664 3 H 0.402113 -0.009664 0.581607 -0.009664 4 H 0.402113 -0.009664 -0.009664 0.581607 Mulliken atomic charges: 1 1 B -0.106825 2 H 0.035608 3 H 0.035608 4 H 0.035608 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 35.0513 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= -9.2175 YY= -9.2175 ZZ= -7.0857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7106 YY= -0.7106 ZZ= 1.4212 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0956 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0956 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.9861 YYYY= -23.9861 ZZZZ= -6.8600 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9954 XXZZ= -5.3504 YYZZ= -5.3504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.227751001294D+00 E-N=-7.496414962346D+01 KE= 2.624015024181D+01 Symmetry A1 KE= 2.481129827680D+01 Symmetry A2 KE= 9.299383092278D-34 Symmetry B1 KE= 1.428851965010D+00 Symmetry B2 KE= 7.286781322347D-33 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 0.000000000 0.000000000 0.000000000 2 1 -0.000000003 -0.015799027 0.000000000 3 1 -0.013682357 0.007899516 0.000000000 4 1 0.013682360 0.007899511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015799027 RMS 0.007899514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015799027 RMS 0.010342891 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 0.22925 R2 0.00000 0.22925 R3 0.00000 0.00000 0.22925 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 0.22925 0.22925 Eigenvalues --- 0.22925 RFO step: Lambda=-3.22119772D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04449141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31497 -0.01580 0.00000 -0.06796 -0.06796 2.24701 R2 2.31497 -0.01580 0.00000 -0.06796 -0.06796 2.24701 R3 2.31497 -0.01580 0.00000 -0.06796 -0.06796 2.24701 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.015799 0.000450 NO RMS Force 0.010343 0.000300 NO Maximum Displacement 0.067962 0.001800 NO RMS Displacement 0.044491 0.001200 NO Predicted change in Energy=-1.632912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.189067 0.000000 3 1 0 1.029762 -0.594534 0.000000 4 1 0 -1.029763 -0.594534 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189067 0.000000 3 H 1.189067 2.059525 0.000000 4 H 1.189067 2.059525 2.059525 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.189067 0.000000 3 1 0 1.029762 -0.594534 0.000000 4 1 0 -1.029762 -0.594534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.4437904 236.4437904 118.2218952 Standard basis: 6-31G(d,3p) (6D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 67 primitive gaussians, 48 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4463571973 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 21 4 14 9 NBsUse= 48 1.00D-06 NBFU= 21 4 14 9 Initial guess read from the read-write file. 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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1617862. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6164199849 A.U. after 8 cycles Convg = 0.1026D-08 -V/T = 2.0101 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 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000019412 0.000000000 3 1 -0.000016811 0.000009706 0.000000000 4 1 0.000016811 0.000009706 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019412 RMS 0.000009706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019412 RMS 0.000012708 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= -1.66D-03 DEPred=-1.63D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5314D-01 Trust test= 1.02D+00 RLast= 1.18D-01 DXMaxT set to 3.53D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23023 R2 0.00098 0.23023 R3 0.00098 0.00098 0.23023 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 0.22925 0.22925 Eigenvalues --- 0.23218 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00113. Iteration 1 RMS(Cart)= 0.00005021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24701 -0.00002 -0.00008 0.00000 -0.00008 2.24693 R2 2.24701 -0.00002 -0.00008 0.00000 -0.00008 2.24693 R3 2.24701 -0.00002 -0.00008 0.00000 -0.00008 2.24693 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.000019 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.417839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1891 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1891 -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 0.000000 0.000000 0.000000 2 1 0 0.000000 1.189067 0.000000 3 1 0 1.029762 -0.594534 0.000000 4 1 0 -1.029763 -0.594534 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189067 0.000000 3 H 1.189067 2.059525 0.000000 4 H 1.189067 2.059525 2.059525 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.189067 0.000000 3 1 0 1.029762 -0.594534 0.000000 4 1 0 -1.029762 -0.594534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.4437904 236.4437904 118.2218952 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (E") (E") (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76787 -0.51440 -0.35266 -0.35266 Alpha virt. eigenvalues -- -0.06745 0.16601 0.17431 0.17431 0.32863 Alpha virt. eigenvalues -- 0.32863 0.37445 0.43103 0.43103 0.43113 Alpha virt. eigenvalues -- 0.61991 0.68780 0.68780 0.72568 0.81230 Alpha virt. eigenvalues -- 0.94234 0.94234 1.10660 1.28053 1.28053 Alpha virt. eigenvalues -- 1.50874 1.50874 1.85158 1.85158 1.85579 Alpha virt. eigenvalues -- 2.67107 2.68504 2.68504 2.76492 2.90397 Alpha virt. eigenvalues -- 2.90397 3.01152 3.37306 3.37306 3.56966 Alpha virt. eigenvalues -- 12.30148 12.30238 12.30238 12.38636 12.47321 Alpha virt. eigenvalues -- 12.47321 12.56219 12.62024 12.62024 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.973869 0.404723 0.404723 0.404723 2 H 0.404723 0.547593 -0.007498 -0.007498 3 H 0.404723 -0.007498 0.547593 -0.007498 4 H 0.404723 -0.007498 -0.007498 0.547593 Mulliken atomic charges: 1 1 B -0.188038 2 H 0.062679 3 H 0.062679 4 H 0.062679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8729 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= -9.1094 YY= -9.1094 ZZ= -6.9678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7139 YY= -0.7139 ZZ= 1.4277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0616 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0616 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8490 YYYY= -22.8490 ZZZZ= -6.6792 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6163 XXZZ= -5.1012 YYZZ= -5.1012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.446357197299D+00 E-N=-7.549289861899D+01 KE= 2.634906269909D+01 Symmetry A1 KE= 2.488185252045D+01 Symmetry A2 KE= 1.029841684172D-33 Symmetry B1 KE= 1.467210178633D+00 Symmetry B2 KE= 7.678908310026D-33 1|1|UNPC-CHWS-LAP70|FOpt|RB3LYP|6-31G(d,3p)|B1H3|SDB10|15-Jan-2013|0|| # opt b3lyp/6-31g(d,3p) geom=connectivity||Improved Basis Set BH3 Opti misation||0,1|B,0.,-0.000000125,0.|H,0.0000002264,1.1890671875,0.|H,1. 0297623862,-0.5945339773,0.|H,-1.0297626126,-0.5945335851,0.||Version= EM64W-G09RevC.01|State=1-A1'|HF=-26.61642|RMSD=1.026e-009|RMSF=9.706e- 006|Dipole=0.,0.,0.|Quadrupole=-0.530742,-0.530742,1.061484,0.,0.,0.|P G=D03H [O(B1),3C2(H1)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 15 14:43:54 2013.