Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk Default route: MaxDisk=10GB ----------------------------------- # 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=15,26=3/3(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=3,69=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; ---------------- BH3_optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H -1.52987 0.01996 0. H 0.75223 -1.34375 0. H 0.79238 1.33218 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.986 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9983 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0157 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 0.000029 0.000000 2 1 0 -1.529870 0.019959 0.000000 3 1 0 0.752233 -1.343751 0.000000 4 1 0 0.792380 1.332183 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.540000 2.658515 0.000000 4 H 1.550000 2.667354 2.676235 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 0.002115 0.000000 2 1 0 -0.768174 1.325296 0.000000 3 1 0 1.539995 0.006183 0.000000 4 1 0 -0.771821 -1.342055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0472330 139.8844949 70.4787843 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496405628 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= 15 RedAO= T EigKep= 1.08D-01 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.3665609448 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0365 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.82113 -0.47141 -0.32553 -0.32376 Alpha virt. eigenvalues -- -0.08925 0.02691 0.09380 0.09660 0.43423 Alpha virt. eigenvalues -- 0.43905 0.44102 0.72736 0.95623 1.00596 Alpha virt. eigenvalues -- 1.00711 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999942 0.343085 0.342353 0.341600 2 H 0.343085 0.669155 -0.011135 -0.010925 3 H 0.342353 -0.011135 0.670503 -0.010718 4 H 0.341600 -0.010925 -0.010718 0.671880 Mulliken charges: 1 1 B -0.026980 2 H 0.009819 3 H 0.008997 4 H 0.008164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0216 Z= 0.0000 Tot= 0.0216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1897 YY= -10.1899 ZZ= -8.4512 XY= -0.0059 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5795 YY= -0.5796 ZZ= 1.1591 XY= -0.0059 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7214 YYY= 0.0375 ZZZ= 0.0000 XYY= -0.7216 XXY= 0.0196 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9949 YYYY= -34.9966 ZZZZ= -9.5222 XXXY= -0.1143 XXXZ= 0.0000 YYYX= -0.0855 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6653 XXZZ= -8.0487 YYZZ= -8.0491 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0444 N-N= 5.749640562809D+00 E-N=-7.093520747453D+01 KE= 2.543804828272D+01 Symmetry A' KE= 2.543804828272D+01 Symmetry A" KE= 0.000000000000D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000625525 0.000326024 0.000000000 2 1 0.072900773 -0.000893955 0.000000000 3 1 -0.035777482 0.064136186 0.000000000 4 1 -0.037748817 -0.063568255 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072900773 RMS 0.036714205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073931680 RMS 0.048069488 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 0.10591 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10131 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 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55373299D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11338583 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.27D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07291 0.00000 -0.16986 -0.16986 2.72142 R2 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73697 R3 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75259 A1 2.09415 0.00016 0.00000 0.00029 0.00029 2.09444 A2 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A3 2.09467 -0.00016 0.00000 -0.00029 -0.00029 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073932 0.000450 NO RMS Force 0.048069 0.000300 NO Maximum Displacement 0.170922 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000568 0.000341 0.000000 2 1 0 -1.439422 0.019241 0.000000 3 1 0 0.708272 -1.263322 0.000000 4 1 0 0.745325 1.252160 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440114 0.000000 3 H 1.448341 2.501512 0.000000 4 H 1.456610 2.508627 2.515755 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 0.001791 0.000000 2 1 0 -0.725547 1.245781 0.000000 3 1 0 1.448327 0.008109 0.000000 4 1 0 -0.722780 -1.262845 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.4128202 158.3230930 79.6805531 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134139104 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= 15 RedAO= T EigKep= 9.23D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000957 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4031263323 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0326 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 0.001176782 0.000634328 0.000000000 2 1 0.065551629 -0.000806620 0.000000000 3 1 -0.032373143 0.058018710 0.000000000 4 1 -0.034355268 -0.057846418 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065551629 RMS 0.033216634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067279194 RMS 0.043487888 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= -3.66D-02 DEPred=-3.35D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08604 R2 -0.02048 0.08252 R3 -0.02107 -0.02161 0.07918 A1 0.00006 0.00006 0.00006 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 -0.00006 -0.00006 -0.00006 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. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093130 RMS(Int)= 0.09588554 Iteration 2 RMS(Cart)= 0.09586014 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72142 -0.06556 -0.33972 0.00000 -0.33972 2.38170 R2 2.73697 -0.06644 -0.34642 0.00000 -0.34642 2.39054 R3 2.75259 -0.06728 -0.35296 0.00000 -0.35296 2.39963 A1 2.09444 0.00014 0.00058 0.00000 0.00058 2.09502 A2 2.09436 0.00000 -0.00001 0.00000 -0.00001 2.09436 A3 2.09438 -0.00014 -0.00057 0.00000 -0.00057 2.09381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067279 0.000450 NO RMS Force 0.043488 0.000300 NO Maximum Displacement 0.341908 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.176382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.001739 0.000985 0.000000 2 1 0 -1.258492 0.017771 0.000000 3 1 0 0.620293 -1.102497 0.000000 4 1 0 0.651203 1.092161 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260343 0.000000 3 H 1.265022 2.187426 0.000000 4 H 1.269831 2.191176 2.194876 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 0.001123 0.000000 2 1 0 -0.643171 1.085003 0.000000 3 1 0 1.264941 0.015450 0.000000 4 1 0 -0.621769 -1.106068 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.7102603 208.0701899 104.4435030 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990821325 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= 15 RedAO= T EigKep= 6.29D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003674 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4561400179 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 2.0201 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 0.002265606 0.001265961 0.000000000 2 1 0.027166669 -0.000331981 0.000000000 3 1 -0.013986841 0.025069080 0.000000000 4 1 -0.015445434 -0.026003060 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027166669 RMS 0.014386582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030244335 RMS 0.018810915 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 0.10879 R2 0.00233 0.10537 R3 0.00177 0.00124 0.10201 A1 0.00002 0.00002 0.00002 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 -0.00002 -0.00002 -0.00002 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10144 0.10422 0.11051 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.63816447D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40177. Iteration 1 RMS(Cart)= 0.09153129 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.39D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38170 -0.02717 -0.13649 0.01464 -0.12185 2.25985 R2 2.39054 -0.02871 -0.13918 0.00011 -0.13907 2.25148 R3 2.39963 -0.03024 -0.14181 -0.01529 -0.15710 2.24254 A1 2.09502 0.00007 0.00023 0.00010 0.00034 2.09536 A2 2.09436 0.00000 0.00000 -0.00001 -0.00002 2.09434 A3 2.09381 -0.00007 -0.00023 -0.00009 -0.00032 2.09349 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030244 0.000450 NO RMS Force 0.018811 0.000300 NO Maximum Displacement 0.131383 0.001800 NO RMS Displacement 0.091531 0.001200 NO Predicted change in Energy=-8.868396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.005162 0.002958 0.000000 2 1 0 -1.190591 0.019026 0.000000 3 1 0 0.587960 -1.036201 0.000000 4 1 0 0.612212 1.022636 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195861 0.000000 3 H 1.191430 2.068030 0.000000 4 H 1.186698 2.063330 2.058980 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 -0.000853 0.000000 2 1 0 -0.612276 1.026378 0.000000 3 1 0 1.191330 0.014570 0.000000 4 1 0 -0.579054 -1.036685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7436619 234.3572441 117.7722043 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4322822921 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= 15 RedAO= T EigKep= 5.22D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000919 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4622324549 A.U. after 10 cycles NFock= 10 Conv=0.94D-09 -V/T= 2.0126 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 -0.003089286 -0.001836415 0.000000000 2 1 0.000706550 -0.000103312 0.000000000 3 1 0.000538661 -0.001326264 0.000000000 4 1 0.001844075 0.003265992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265992 RMS 0.001569035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003749652 RMS 0.001542707 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.09D-03 DEPred=-8.87D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2788D-01 Trust test= 6.87D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13354 R2 0.03192 0.14059 R3 0.03659 0.04255 0.15033 A1 -0.00045 -0.00052 -0.00059 0.16001 A2 0.00001 0.00001 0.00002 0.00000 0.16000 A3 0.00044 0.00051 0.00058 -0.00001 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21669 RFO step: Lambda=-7.97664579D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04607. Iteration 1 RMS(Cart)= 0.00948821 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.80D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25985 -0.00071 0.00561 -0.02056 -0.01495 2.24490 R2 2.25148 0.00142 0.00641 -0.00252 0.00389 2.25536 R3 2.24254 0.00375 0.00724 0.01822 0.02546 2.26799 A1 2.09536 -0.00020 -0.00002 -0.00120 -0.00121 2.09415 A2 2.09434 0.00001 0.00000 0.00004 0.00004 2.09438 A3 2.09349 0.00020 0.00001 0.00116 0.00117 2.09466 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.018087 0.001800 NO RMS Displacement 0.009489 0.001200 NO Predicted change in Energy=-5.866159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.001516 0.000721 0.000000 2 1 0 -1.186333 0.016189 0.000000 3 1 0 0.584492 -1.040697 0.000000 4 1 0 0.615067 1.032208 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187949 0.000000 3 H 1.193487 2.062238 0.000000 4 H 1.200171 2.068172 2.073130 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 0.001287 0.000000 2 1 0 -0.651964 0.994346 0.000000 3 1 0 1.191508 0.069989 0.000000 4 1 0 -0.539544 -1.070769 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9791723 233.1220794 117.2709626 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165254328 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= 15 RedAO= T EigKep= 5.26D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.000000 0.000000 -0.021926 Ang= -2.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4622299366 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 0.004094120 0.002538051 0.000000000 2 1 -0.003104357 0.000129391 0.000000000 3 1 0.000345659 -0.000277465 0.000000000 4 1 -0.001335422 -0.002389977 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094120 RMS 0.001838231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003105780 RMS 0.001575439 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.52D-06 DEPred=-5.87D-05 R=-4.29D-02 Trust test=-4.29D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18934 R2 0.02512 0.13261 R3 -0.04204 0.03414 0.22439 A1 0.00441 -0.00008 -0.00533 0.16031 A2 -0.00022 0.00002 0.00030 -0.00002 0.16000 A3 -0.00419 0.00005 0.00503 -0.00029 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16027 D1 0.00000 0.00230 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51343. Iteration 1 RMS(Cart)= 0.00487215 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24490 0.00311 0.00768 0.00000 0.00768 2.25258 R2 2.25536 0.00041 -0.00200 0.00000 -0.00200 2.25337 R3 2.26799 -0.00274 -0.01307 0.00000 -0.01307 2.25492 A1 2.09415 0.00019 0.00062 0.00000 0.00062 2.09477 A2 2.09438 -0.00001 -0.00002 0.00000 -0.00002 2.09436 A3 2.09466 -0.00018 -0.00060 0.00000 -0.00060 2.09406 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003106 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.009287 0.001800 NO RMS Displacement 0.004872 0.001200 NO Predicted change in Energy=-2.658359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.003388 0.001870 0.000000 2 1 0 -1.188520 0.017645 0.000000 3 1 0 0.586272 -1.038388 0.000000 4 1 0 0.613602 1.027293 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192012 0.000000 3 H 1.192431 2.065210 0.000000 4 H 1.193254 2.065679 2.065862 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 0.000190 0.000000 2 1 0 -0.750626 0.926177 0.000000 3 1 0 1.177725 0.186884 0.000000 4 1 0 -0.427099 -1.114010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1471273 234.9703286 117.5293474 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4245164704 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= 15 RedAO= T EigKep= 5.24D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997413 0.000000 0.000000 -0.071878 Ang= -8.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998750 0.000000 0.000000 -0.049992 Ang= -5.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4622596354 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0127 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 0.000412903 0.000341944 0.000000000 2 1 -0.001126305 0.000008856 0.000000000 3 1 0.000443658 -0.000816637 0.000000000 4 1 0.000269743 0.000465837 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126305 RMS 0.000475180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126323 RMS 0.000588253 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 Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20440 R2 0.03909 0.14334 R3 -0.03364 0.04068 0.23277 A1 0.00399 -0.00020 -0.00543 0.16027 A2 -0.00018 -0.00001 0.00019 -0.00001 0.16000 A3 -0.00381 0.00021 0.00524 -0.00026 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16025 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10367 0.15959 0.16000 0.21975 Eigenvalues --- 0.25801 RFO step: Lambda=-1.10362193D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00467. Iteration 1 RMS(Cart)= 0.00263064 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.13D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25258 0.00113 -0.00003 0.00506 0.00503 2.25761 R2 2.25337 0.00093 0.00001 0.00446 0.00447 2.25784 R3 2.25492 0.00054 0.00006 0.00220 0.00225 2.25718 A1 2.09477 -0.00001 0.00000 -0.00013 -0.00013 2.09464 A2 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A3 2.09406 0.00001 0.00000 0.00012 0.00013 2.09418 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.004545 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-5.518704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.003645 0.002140 0.000000 2 1 0 -1.190925 0.017899 0.000000 3 1 0 0.587597 -1.040232 0.000000 4 1 0 0.614426 1.028614 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194673 0.000000 3 H 1.194797 2.069488 0.000000 4 H 1.194446 2.069018 2.069019 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 0.000027 0.000000 2 1 0 0.762240 0.919937 0.000000 3 1 0 0.415315 -1.120265 0.000000 4 1 0 -1.177555 0.200192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3143817 234.1726652 117.1217510 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116293817 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= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.773444 0.000000 0.000000 0.633865 Ang= 78.67 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.4622641542 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 -0.000009549 -0.000128702 0.000000000 2 1 0.000163781 -0.000015283 0.000000000 3 1 -0.000125502 0.000182612 0.000000000 4 1 -0.000028730 -0.000038627 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182612 RMS 0.000089036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220654 RMS 0.000106163 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -4.52D-06 DEPred=-5.52D-06 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-03 DXNew= 6.1207D-01 2.1298D-02 Trust test= 8.19D-01 RLast= 7.10D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21894 R2 0.05736 0.16791 R3 -0.02928 0.04928 0.22732 A1 0.00607 0.00198 -0.00324 0.16015 A2 -0.00071 -0.00058 -0.00023 -0.00001 0.16000 A3 -0.00535 -0.00140 0.00347 -0.00015 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16014 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10403 0.15930 0.16000 0.25347 Eigenvalues --- 0.25768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.60152250D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85223 0.14777 Iteration 1 RMS(Cart)= 0.00044481 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25761 -0.00016 -0.00074 0.00030 -0.00044 2.25716 R2 2.25784 -0.00022 -0.00066 -0.00049 -0.00115 2.25669 R3 2.25718 -0.00005 -0.00033 0.00031 -0.00002 2.25716 A1 2.09464 -0.00003 0.00002 -0.00015 -0.00013 2.09451 A2 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 A3 2.09418 0.00002 -0.00002 0.00011 0.00009 2.09428 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-1.667569D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1948 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.014 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9981 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9879 -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 0.003645 0.002140 0.000000 2 1 0 -1.190925 0.017899 0.000000 3 1 0 0.587597 -1.040232 0.000000 4 1 0 0.614426 1.028614 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194673 0.000000 3 H 1.194797 2.069488 0.000000 4 H 1.194446 2.069018 2.069019 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 0.000027 0.000000 2 1 0 0.762240 0.919937 0.000000 3 1 0 0.415315 -1.120265 0.000000 4 1 0 -1.177555 0.200192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3143817 234.1726652 117.1217510 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73057 -0.51760 -0.35679 -0.35677 Alpha virt. eigenvalues -- -0.07459 0.18851 0.18854 0.19177 0.40231 Alpha virt. eigenvalues -- 0.40233 0.46358 0.60793 1.09319 1.14234 Alpha virt. eigenvalues -- 1.14244 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849478 0.401037 0.401025 0.401045 2 H 0.401037 0.628101 -0.023318 -0.023345 3 H 0.401025 -0.023318 0.628126 -0.023349 4 H 0.401045 -0.023345 -0.023349 0.628101 Mulliken charges: 1 1 B -0.052586 2 H 0.017524 3 H 0.017515 4 H 0.017547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3152 YY= -9.3150 ZZ= -7.2615 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6844 ZZ= 1.3691 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0695 YYY= -0.0374 ZZZ= 0.0000 XYY= 0.0683 XXY= 0.0381 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5507 YYYY= -23.5579 ZZZZ= -7.4144 XXXY= -0.0002 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8515 XXZZ= -5.3484 YYZZ= -5.3499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 7.411629381749D+00 E-N=-7.496016230548D+01 KE= 2.612331333174D+01 Symmetry A' KE= 2.612331333174D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-100|FOpt|RB3LYP|3-21G|B1H3|JS4211|11-Nov-20 13|0||# opt b3lyp/3-21g geom=connectivity||BH3_optimisation||0,1|B,0.0 03644504,0.0021401338,0.|H,-1.1909248002,0.0178986662,0.|H,0.587597202 8,-1.0402318939,0.|H,0.6144257033,1.0286135439,0.||Version=EM64W-G09Re vD.01|State=1-A'|HF=-26.4622642|RMSD=8.553e-009|RMSF=8.904e-005|Dipole =-0.0000072,0.0001164,0.|Quadrupole=-0.5087962,-0.5090724,1.0178686,-0 .0000588,0.,0.|PG=CS [SG(B1H3)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 11 11:56:18 2013.