Entering Link 1 = C:\G09W\l1.exe PID= 1800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 26-Oct-2010 ****************************************** %chk=F:\Computational Lab\Module 2\BH3 Opt.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.88103 0.47428 0. H -0.70103 0.47428 0. H -2.63103 1.77331 0. H -2.63103 -0.82476 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) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 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 -1.881029 0.474277 0.000000 2 1 0 -0.701029 0.474277 0.000000 3 1 0 -2.631029 1.773315 0.000000 4 1 0 -2.631029 -0.824762 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.500000 2.326457 0.000000 4 H 1.500000 2.326457 2.598076 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.040000 2 1 0 0.000000 0.000000 1.220000 3 1 0 0.000000 1.299038 -0.710000 4 1 0 0.000000 -1.299038 -0.710000 --------------------------------------------------------------------- Rotational constants (GHZ): 199.7792711 148.5792883 85.2083611 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.4287259687 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) 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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4097021839 A.U. after 10 cycles Convg = 0.1471D-08 -V/T = 2.0270 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.78544 -0.49998 -0.34954 -0.32119 Alpha virt. eigenvalues -- -0.08377 0.07096 0.10876 0.18764 0.39363 Alpha virt. eigenvalues -- 0.44351 0.44552 0.68886 0.97892 1.02133 Alpha virt. eigenvalues -- 1.12582 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.925550 0.379561 0.360892 0.360892 2 H 0.379561 0.633182 -0.018496 -0.018496 3 H 0.360892 -0.018496 0.666676 -0.010395 4 H 0.360892 -0.018496 -0.010395 0.666676 Mulliken atomic charges: 1 1 B -0.026895 2 H 0.024249 3 H 0.001323 4 H 0.001323 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): = 41.5714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3784 Tot= 0.3784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9458 YY= -9.9789 ZZ= -9.7493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2789 YY= -0.7542 ZZ= -0.5247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3198 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5140 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0918 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.6256 YYYY= -33.8108 ZZZZ= -26.9364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5964 XXZZ= -6.1568 YYZZ= -9.8605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.428725968680D+00 E-N=-7.257219170802D+01 KE= 2.571568327848D+01 Symmetry A1 KE= 2.453041466055D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.492244628164D-33 Symmetry B2 KE= 1.185268617933D+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 -0.073328286 0.000000000 0.000000000 2 1 0.005681430 0.000000000 0.000000000 3 1 0.033823428 -0.062160730 0.000000000 4 1 0.033823428 0.062160730 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073328286 RMS 0.035853031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070744486 RMS 0.037907737 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 0.11333 R3 0.00000 0.00000 0.11333 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 0.11333 0.11333 0.16000 0.16000 Eigenvalues --- 0.26185 RFO step: Lambda=-5.84498570D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.10096132 RMS(Int)= 0.00639146 Iteration 2 RMS(Cart)= 0.00587634 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.47D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00568 0.00000 0.00913 0.00913 2.23900 R2 2.83459 -0.07074 0.00000 -0.21192 -0.21192 2.62267 R3 2.83459 -0.07074 0.00000 -0.21192 -0.21192 2.62267 A1 2.09440 0.00169 0.00000 0.00398 0.00398 2.09838 A2 2.09440 0.00169 0.00000 0.00398 0.00398 2.09838 A3 2.09440 -0.00338 0.00000 -0.00796 -0.00796 2.08643 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070744 0.000450 NO RMS Force 0.037908 0.000300 NO Maximum Displacement 0.188767 0.001800 NO RMS Displacement 0.106797 0.001200 NO Predicted change in Energy=-2.496867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.907883 0.474277 0.000000 2 1 0 -0.723053 0.474277 0.000000 3 1 0 -2.606590 1.673423 0.000000 4 1 0 -2.606590 -0.724870 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.184830 0.000000 3 H 1.387856 2.232860 0.000000 4 H 1.387856 2.232860 2.398294 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.026573 2 1 0 0.000000 0.000000 1.211403 3 1 0 0.000000 1.199147 -0.672134 4 1 0 0.000000 -1.199147 -0.672134 --------------------------------------------------------------------- Rotational constants (GHZ): 210.9650155 174.3642230 95.4631711 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.7406852090 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4373748914 A.U. after 10 cycles Convg = 0.7751D-09 -V/T = 2.0234 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 -0.059720927 0.000000000 0.000000000 2 1 0.003533897 0.000000000 0.000000000 3 1 0.028093515 -0.050584156 0.000000000 4 1 0.028093515 0.050584156 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059720927 RMS 0.029261867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057849633 RMS 0.030965813 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.77D-02 DEPred=-2.50D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26213 R2 0.00058 0.08710 R3 0.00058 -0.02623 0.08710 A1 0.00010 -0.00002 -0.00002 0.16004 A2 0.00010 -0.00002 -0.00002 0.00004 0.16004 A3 -0.00021 0.00004 0.00004 -0.00007 -0.00007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16015 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.558 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.85879. Iteration 1 RMS(Cart)= 0.10177157 RMS(Int)= 0.10369691 Iteration 2 RMS(Cart)= 0.09652374 RMS(Int)= 0.00004921 Iteration 3 RMS(Cart)= 0.00005034 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23900 0.00353 0.01697 0.00000 0.01697 2.25597 R2 2.62267 -0.05785 -0.39392 0.00000 -0.39392 2.22875 R3 2.62267 -0.05785 -0.39392 0.00000 -0.39392 2.22875 A1 2.09838 0.00104 0.00740 0.00000 0.00740 2.10577 A2 2.09838 0.00104 0.00740 0.00000 0.00740 2.10577 A3 2.08643 -0.00209 -0.01480 0.00000 -0.01480 2.07164 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.057850 0.000450 NO RMS Force 0.030966 0.000300 NO Maximum Displacement 0.348711 0.001800 NO RMS Displacement 0.197912 0.001200 NO Predicted change in Energy=-3.617999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.958838 0.474277 0.000000 2 1 0 -0.765030 0.474277 0.000000 3 1 0 -2.560124 1.488893 0.000000 4 1 0 -2.560124 -0.540340 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193808 0.000000 3 H 1.179403 2.061992 0.000000 4 H 1.179403 2.061992 2.029233 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.001095 2 1 0 0.000000 0.000000 1.194904 3 1 0 0.000000 1.014617 -0.600190 4 1 0 0.000000 -1.014617 -0.600190 --------------------------------------------------------------------- Rotational constants (GHZ): 243.5555655 233.4236250 119.1909922 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4772080448 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4620137894 A.U. after 10 cycles Convg = 0.1741D-08 -V/T = 2.0118 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 0.005235733 0.000000000 0.000000000 2 1 0.000008470 0.000000000 0.000000000 3 1 -0.002622101 0.007339239 0.000000000 4 1 -0.002622101 -0.007339239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339239 RMS 0.003522459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007650604 RMS 0.004215207 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26153 R2 0.00116 0.13976 R3 0.00116 0.02643 0.13976 A1 0.00000 -0.00122 -0.00122 0.16005 A2 0.00000 -0.00122 -0.00122 0.00005 0.16005 A3 0.00001 0.00244 0.00244 -0.00010 -0.00010 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16020 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11333 0.15809 0.16000 0.16837 Eigenvalues --- 0.26156 RFO step: Lambda=-3.03596171D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07522. Iteration 1 RMS(Cart)= 0.01715243 RMS(Int)= 0.00007638 Iteration 2 RMS(Cart)= 0.00007219 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25597 0.00001 -0.00128 0.00151 0.00023 2.25620 R2 2.22875 0.00765 0.02963 -0.00051 0.02912 2.25787 R3 2.22875 0.00765 0.02963 -0.00051 0.02912 2.25787 A1 2.10577 -0.00110 -0.00056 -0.00556 -0.00612 2.09966 A2 2.10577 -0.00110 -0.00056 -0.00556 -0.00612 2.09966 A3 2.07164 0.00221 0.00111 0.01112 0.01224 2.08387 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007651 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.032062 0.001800 NO RMS Displacement 0.017177 0.001200 NO Predicted change in Energy=-3.245665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.958090 0.474277 0.000000 2 1 0 -0.764160 0.474277 0.000000 3 1 0 -2.560933 1.505860 0.000000 4 1 0 -2.560933 -0.557307 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193930 0.000000 3 H 1.194815 2.071848 0.000000 4 H 1.194815 2.071848 2.063166 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.001469 2 1 0 0.000000 0.000000 1.195399 3 1 0 0.000000 1.031583 -0.601373 4 1 0 0.000000 -1.031583 -0.601373 --------------------------------------------------------------------- Rotational constants (GHZ): 235.6099052 232.9860771 117.1453226 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123762683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622574570 A.U. after 9 cycles Convg = 0.7931D-09 -V/T = 2.0130 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 -0.001196001 0.000000000 0.000000000 2 1 0.000044726 0.000000000 0.000000000 3 1 0.000575638 0.000161480 0.000000000 4 1 0.000575638 -0.000161480 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196001 RMS 0.000423014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000870742 RMS 0.000411426 Search for a local minimum. Step number 4 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 2 3 4 DE= -2.44D-04 DEPred=-3.25D-04 R= 7.51D-01 SS= 1.41D+00 RLast= 4.38D-02 DXNew= 8.4853D-01 1.3149D-01 Trust test= 7.51D-01 RLast= 4.38D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26146 R2 -0.00130 0.19287 R3 -0.00130 0.07954 0.19287 A1 0.00056 0.00359 0.00359 0.15725 A2 0.00056 0.00359 0.00359 -0.00275 0.15725 A3 -0.00113 -0.00718 -0.00718 0.00551 0.00551 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14898 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11333 0.14226 0.16000 0.26124 Eigenvalues --- 0.27383 RFO step: Lambda=-7.90298744D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01562. Iteration 1 RMS(Cart)= 0.00282193 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.12D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25620 0.00004 0.00000 0.00020 0.00021 2.25641 R2 2.25787 -0.00015 0.00045 -0.00075 -0.00030 2.25758 R3 2.25787 -0.00015 0.00045 -0.00075 -0.00030 2.25758 A1 2.09966 -0.00044 -0.00010 -0.00293 -0.00303 2.09663 A2 2.09966 -0.00044 -0.00010 -0.00293 -0.00303 2.09663 A3 2.08387 0.00087 0.00019 0.00586 0.00605 2.08993 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-3.996016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.959720 0.474277 0.000000 2 1 0 -0.765680 0.474277 0.000000 3 1 0 -2.559358 1.507543 0.000000 4 1 0 -2.559358 -0.558990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194039 0.000000 3 H 1.194657 2.070005 0.000000 4 H 1.194657 2.070005 2.066533 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000655 2 1 0 0.000000 0.000000 1.194694 3 1 0 0.000000 1.033267 -0.598984 4 1 0 0.000000 -1.033267 -0.598984 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8428197 233.7937939 117.1585664 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4127944216 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (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=913380. SCF Done: E(RB3LYP) = -26.4622631572 A.U. after 6 cycles Convg = 0.3183D-08 -V/T = 2.0130 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 -0.000617545 0.000000000 0.000000000 2 1 0.000078515 0.000000000 0.000000000 3 1 0.000269515 0.000018136 0.000000000 4 1 0.000269515 -0.000018136 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617545 RMS 0.000210844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000364536 RMS 0.000182873 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.70D-06 DEPred=-4.00D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 7.43D-03 DXNew= 8.4853D-01 2.2286D-02 Trust test= 1.43D+00 RLast= 7.43D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26142 R2 -0.00090 0.19164 R3 -0.00090 0.07832 0.19164 A1 0.00488 -0.00271 -0.00271 0.14742 A2 0.00488 -0.00271 -0.00271 -0.01258 0.14742 A3 -0.00975 0.00542 0.00542 0.02517 0.02517 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10966 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Eigenvalues --- 0.00230 0.08323 0.11333 0.16000 0.26180 Eigenvalues --- 0.27084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.69332583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73731 -0.73731 Iteration 1 RMS(Cart)= 0.00197725 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.14D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25641 0.00008 0.00015 0.00039 0.00055 2.25695 R2 2.25758 -0.00012 -0.00022 -0.00036 -0.00058 2.25700 R3 2.25758 -0.00012 -0.00022 -0.00036 -0.00058 2.25700 A1 2.09663 -0.00018 -0.00223 0.00001 -0.00223 2.09440 A2 2.09663 -0.00018 -0.00223 0.00001 -0.00223 2.09440 A3 2.08993 0.00036 0.00446 -0.00001 0.00445 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.002454 0.001800 NO RMS Displacement 0.001976 0.001200 NO Predicted change in Energy=-1.307166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.961018 0.474277 0.000000 2 1 0 -0.766690 0.474277 0.000000 3 1 0 -2.558203 1.508611 0.000000 4 1 0 -2.558203 -0.560058 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194328 0.000000 3 H 1.194353 2.068663 0.000000 4 H 1.194353 2.068663 2.068670 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000005 2 1 0 0.000000 0.000000 1.194333 3 1 0 0.000000 1.034335 -0.597180 4 1 0 0.000000 -1.034335 -0.597180 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3599027 234.3579505 117.1794633 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4134550555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (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=913380. SCF Done: E(RB3LYP) = -26.4622644705 A.U. after 5 cycles Convg = 0.6729D-08 -V/T = 2.0129 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 -0.000011512 0.000000000 0.000000000 2 1 0.000004999 0.000000000 0.000000000 3 1 0.000003256 -0.000004870 0.000000000 4 1 0.000003256 0.000004870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011512 RMS 0.000004341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005846 RMS 0.000003662 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.31D-06 DEPred=-1.31D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 5.54D-03 DXNew= 8.4853D-01 1.6616D-02 Trust test= 1.00D+00 RLast= 5.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26120 R2 0.00143 0.18806 R3 0.00143 0.07473 0.18806 A1 0.00504 -0.00275 -0.00275 0.14740 A2 0.00504 -0.00275 -0.00275 -0.01260 0.14740 A3 -0.01008 0.00549 0.00549 0.02519 0.02519 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10961 D1 0.00000 0.00230 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.08305 0.11333 0.16000 0.26119 Eigenvalues --- 0.26418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.86062936D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05921 -0.10062 0.04141 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25695 0.00000 0.00002 0.00000 0.00002 2.25697 R2 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 R3 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 A1 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09440 A2 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09440 A3 2.09438 0.00000 0.00001 0.00000 0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.883319D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0005 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0005 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.999 -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 -1.961018 0.474277 0.000000 2 1 0 -0.766690 0.474277 0.000000 3 1 0 -2.558203 1.508611 0.000000 4 1 0 -2.558203 -0.560058 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194328 0.000000 3 H 1.194353 2.068663 0.000000 4 H 1.194353 2.068663 2.068670 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000005 2 1 0 0.000000 0.000000 1.194333 3 1 0 0.000000 1.034335 -0.597180 4 1 0 0.000000 -1.034335 -0.597180 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3599027 234.3579505 117.1794633 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18860 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60780 1.09342 1.14259 Alpha virt. eigenvalues -- 1.14260 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849377 0.401086 0.401084 0.401084 2 H 0.401086 0.628064 -0.023349 -0.023349 3 H 0.401084 -0.023349 0.628071 -0.023349 4 H 0.401084 -0.023349 -0.023349 0.628071 Mulliken atomic charges: 1 1 B -0.052632 2 H 0.017547 3 H 0.017543 4 H 0.017543 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): = 34.5296 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= -7.2604 YY= -9.3142 ZZ= -9.3141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6846 ZZ= -0.6846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0781 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4125 YYYY= -23.5453 ZZZZ= -23.5449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3471 XXZZ= -5.3471 YYZZ= -7.8484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413455055488D+00 E-N=-7.496448884720D+01 KE= 2.612416630810D+01 Symmetry A1 KE= 2.468261490070D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227101442396D-33 Symmetry B2 KE= 1.441551407406D+00 1|1|UNPC-CHWS-LAP15|FOpt|RB3LYP|3-21G|B1H3|SH1308|26-Oct-2010|0||# opt b3lyp/3-21g geom=connectivity||BH3 Optimisation||0,1|B,-1.9610183742, 0.4742765113,0.|H,-0.7666903189,0.4742765112,0.|H,-2.5582034735,1.5086 114213,0.|H,-2.5582034735,-0.5600583988,0.||Version=IA32W-G09RevB.01|S tate=1-A1|HF=-26.4622645|RMSD=6.729e-009|RMSF=4.341e-006|Dipole=0.0000 165,0.,0.|Quadrupole=-0.5089541,-0.5089962,1.0179503,0.,0.,0.|PG=C02V [C2(B1H1),SGV(H2)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 26 14:11:49 2010.