Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2088. 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 24-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearinorganiccomp\SI_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 -1.44586 -2.12762 0. H 0.10414 -2.12762 0. H -2.21586 -0.79394 0. H -2.21086 -3.45264 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.55 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 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 -1.445856 -2.127618 0.000000 2 1 0 0.104144 -2.127618 0.000000 3 1 0 -2.215856 -0.793939 0.000000 4 1 0 -2.210856 -3.452637 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.550000 0.000000 3 H 1.540000 2.676023 0.000000 4 H 1.530000 2.667377 2.658703 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 0.002165 0.000000 2 1 0 -0.775000 -1.340174 0.000000 3 1 0 1.540000 0.002165 0.000000 4 1 0 -0.765000 1.327184 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224556 139.9085708 70.4787942 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 5.7496404658 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) = -26.3665610241 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 -0.32554 -0.32374 Alpha virt. eigenvalues -- -0.08925 0.02691 0.09377 0.09662 0.43423 Alpha virt. eigenvalues -- 0.43906 0.44101 0.72736 0.95623 1.00598 Alpha virt. eigenvalues -- 1.00709 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999942 0.341599 0.342352 0.343086 2 H 0.341599 0.671894 -0.010725 -0.010924 3 H 0.342352 -0.010725 0.670504 -0.011129 4 H 0.343086 -0.010924 -0.011129 0.669139 Mulliken charges: 1 1 B -0.026980 2 H 0.008155 3 H 0.008997 4 H 0.009827 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= 0.0219 Z= 0.0000 Tot= 0.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1898 YY= -10.1898 ZZ= -8.4512 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5795 YY= -0.5795 ZZ= 1.1591 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7215 YYY= 0.0431 ZZZ= 0.0000 XYY= -0.7215 XXY= 0.0144 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9958 YYYY= -34.9959 ZZZZ= -9.5222 XXXY= -0.1136 XXXZ= 0.0000 YYYX= -0.0842 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6652 XXZZ= -8.0489 YYZZ= -8.0489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0439 N-N= 5.749640465839D+00 E-N=-7.093520710149D+01 KE= 2.543804821440D+01 Symmetry A' KE= 2.543804821440D+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 0.000626945 0.000390296 0.000000000 2 1 -0.073929848 0.000046734 0.000000000 3 1 0.036804681 -0.063552104 0.000000000 4 1 0.036498221 0.063115073 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073929848 RMS 0.036714276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073929847 RMS 0.048069500 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 0.10131 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10591 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=-8.55373430D-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)= 0.11338560 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75260 R2 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73697 R3 2.89128 -0.07291 0.00000 -0.16986 -0.16986 2.72142 A1 2.09440 -0.00014 0.00000 -0.00026 -0.00026 2.09414 A2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A3 2.09440 0.00014 0.00000 0.00026 0.00026 2.09466 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073930 0.000450 NO RMS Force 0.048069 0.000300 NO Maximum Displacement 0.175396 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.445284 -2.127280 0.000000 2 1 0 0.011328 -2.127159 0.000000 3 1 0 -2.169239 -0.872855 0.000000 4 1 0 -2.165229 -3.374517 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.456613 0.000000 3 H 1.448341 2.515581 0.000000 4 H 1.440112 2.508646 2.501665 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 0.001833 0.000000 2 1 0 -0.725805 -1.261071 0.000000 3 1 0 1.448339 0.004334 0.000000 4 1 0 -0.722534 1.247573 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3884968 158.3468466 79.6805664 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 6.1134141197 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\si211\3rdyearinorganiccomp\SI_BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000949 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) = -26.4031264007 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 0.001170834 0.000704378 0.000000000 2 1 -0.067277514 0.000039074 0.000000000 3 1 0.033290178 -0.057497215 0.000000000 4 1 0.032816502 0.056753763 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067277514 RMS 0.033216726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067277510 RMS 0.043487869 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 0.07918 R2 -0.02161 0.08252 R3 -0.02107 -0.02048 0.08604 A1 -0.00005 -0.00005 -0.00005 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00005 0.00005 0.00005 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)= 0.13093121 RMS(Int)= 0.09588546 Iteration 2 RMS(Cart)= 0.09586008 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75260 -0.06728 -0.35295 0.00000 -0.35295 2.39965 R2 2.73697 -0.06644 -0.34642 0.00000 -0.34642 2.39055 R3 2.72142 -0.06556 -0.33973 0.00000 -0.33973 2.38169 A1 2.09414 -0.00013 -0.00051 0.00000 -0.00051 2.09363 A2 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09438 A3 2.09466 0.00013 0.00052 0.00000 0.00052 2.09518 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067278 0.000450 NO RMS Force 0.043488 0.000300 NO Maximum Displacement 0.350734 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.176374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.444110 -2.126586 0.000000 2 1 0 -0.174273 -2.126270 0.000000 3 1 0 -2.076056 -1.030718 0.000000 4 1 0 -2.073986 -3.218237 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.269838 0.000000 3 H 1.265022 2.194769 0.000000 4 H 1.260335 2.191187 2.187520 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 0.001151 0.000000 2 1 0 -0.624796 -1.104343 0.000000 3 1 0 1.264978 0.011797 0.000000 4 1 0 -0.640182 1.086790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6881958 208.0920248 104.4435306 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 6.9990831121 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\si211\3rdyearinorganiccomp\SI_BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003517 Ang= -0.40 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) = -26.4561400207 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.002264230 0.001312857 0.000000000 2 1 -0.030244539 0.000013060 0.000000000 3 1 0.014380511 -0.024845266 0.000000000 4 1 0.013599798 0.023519348 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030244539 RMS 0.014386867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030244535 RMS 0.018810847 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 0.10201 R2 0.00124 0.10537 R3 0.00177 0.00233 0.10879 A1 -0.00001 -0.00001 -0.00001 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00001 0.00001 0.00001 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=-4.64702667D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40177. Iteration 1 RMS(Cart)= 0.09152883 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.30D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39965 -0.03024 -0.14181 -0.01530 -0.15711 2.24254 R2 2.39055 -0.02871 -0.13918 0.00011 -0.13907 2.25148 R3 2.38169 -0.02717 -0.13649 0.01465 -0.12184 2.25985 A1 2.09363 -0.00005 -0.00020 -0.00003 -0.00023 2.09340 A2 2.09438 0.00000 0.00000 -0.00002 -0.00003 2.09435 A3 2.09518 0.00006 0.00021 0.00005 0.00026 2.09543 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030245 0.000450 NO RMS Force 0.018811 0.000300 NO Maximum Displacement 0.150547 0.001800 NO RMS Displacement 0.091528 0.001200 NO Predicted change in Energy=-8.868369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.440638 -2.124635 0.000000 2 1 0 -0.253939 -2.124258 0.000000 3 1 0 -2.035653 -1.092422 0.000000 4 1 0 -2.038194 -3.160495 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186700 0.000000 3 H 1.191430 2.058930 0.000000 4 H 1.195859 2.063336 2.068075 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 -0.000840 0.000000 2 1 0 -0.577335 -1.037634 0.000000 3 1 0 1.191304 0.016457 0.000000 4 1 0 -0.613969 1.025377 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7562828 234.3449701 117.7722277 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 7.4322830801 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\si211\3rdyearinorganiccomp\SI_BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003132 Ang= -0.36 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) = -26.4622324299 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 -0.003150722 -0.001711093 0.000000000 2 1 0.003749964 -0.000088635 0.000000000 3 1 -0.000869601 0.001138234 0.000000000 4 1 0.000270359 0.000661494 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749964 RMS 0.001567573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003749935 RMS 0.001543100 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 7.2789D-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 0.15033 R2 0.04255 0.14059 R3 0.03659 0.03192 0.13355 A1 0.00060 0.00052 0.00046 0.16001 A2 0.00001 0.00001 0.00001 0.00000 0.16000 A3 -0.00061 -0.00054 -0.00047 -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=-7.98155395D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04607. Iteration 1 RMS(Cart)= 0.00950305 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24254 0.00375 0.00724 0.01822 0.02546 2.26800 R2 2.25148 0.00142 0.00641 -0.00252 0.00389 2.25536 R3 2.25985 -0.00071 0.00561 -0.02057 -0.01495 2.24489 A1 2.09340 0.00021 0.00001 0.00121 0.00122 2.09462 A2 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 A3 2.09543 -0.00021 -0.00001 -0.00124 -0.00125 2.09418 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 0.018323 0.001800 NO RMS Displacement 0.009504 0.001200 NO Predicted change in Energy=-5.868942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.444416 -2.126617 0.000000 2 1 0 -0.244242 -2.126711 0.000000 3 1 0 -2.041309 -1.093113 0.000000 4 1 0 -2.038457 -3.155369 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.200173 0.000000 3 H 1.193488 2.073107 0.000000 4 H 1.187946 2.068174 2.062258 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 0.001293 0.000000 2 1 0 -0.540398 -1.070335 0.000000 3 1 0 1.191566 0.068997 0.000000 4 1 0 -0.651168 0.994871 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9735936 233.1276145 117.2709855 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 7.4165262381 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\si211\3rdyearinorganiccomp\SI_BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.000000 0.000000 -0.020707 Ang= -2.37 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) = -26.4622299261 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 0.004279022 0.002224298 0.000000000 2 1 -0.002737329 0.000072599 0.000000000 3 1 -0.000064117 0.000437352 0.000000000 4 1 -0.001477576 -0.002734248 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279022 RMS 0.001839622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106712 RMS 0.001575730 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= 2.50D-06 DEPred=-5.87D-05 R=-4.27D-02 Trust test=-4.27D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22439 R2 0.03415 0.13261 R3 -0.04204 0.02512 0.18935 A1 0.00492 0.00001 -0.00417 0.16026 A2 0.00031 0.00003 -0.00022 0.00002 0.16000 A3 -0.00522 -0.00004 0.00439 -0.00027 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16029 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 -0.51334. Iteration 1 RMS(Cart)= 0.00487889 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.36D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26800 -0.00274 -0.01307 0.00000 -0.01307 2.25493 R2 2.25536 0.00041 -0.00200 0.00000 -0.00200 2.25337 R3 2.24489 0.00311 0.00768 0.00000 0.00768 2.25257 A1 2.09462 -0.00018 -0.00063 0.00000 -0.00063 2.09399 A2 2.09438 -0.00001 -0.00002 0.00000 -0.00002 2.09437 A3 2.09418 0.00019 0.00064 0.00000 0.00064 2.09483 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.009406 0.001800 NO RMS Displacement 0.004879 0.001200 NO Predicted change in Energy=-2.660989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.442477 -2.125600 0.000000 2 1 0 -0.249220 -2.125451 0.000000 3 1 0 -2.038405 -1.092759 0.000000 4 1 0 -2.038323 -3.158001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193257 0.000000 3 H 1.192431 2.065827 0.000000 4 H 1.192008 2.065684 2.065242 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 0.000199 0.000000 2 1 0 -0.440866 -1.108629 0.000000 3 1 0 1.179958 0.172218 0.000000 4 1 0 -0.739092 0.935414 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1387571 234.9785910 117.5293234 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 7.4245157201 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\si211\3rdyearinorganiccomp\SI_BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997893 0.000000 0.000000 -0.064877 Ang= -7.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 0.000000 0.000000 -0.044200 Ang= -5.07 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) = -26.4622596147 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 0.000512170 0.000185720 0.000000000 2 1 0.000537210 -0.000008442 0.000000000 3 1 -0.000479169 0.000796012 0.000000000 4 1 -0.000570211 -0.000973290 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973290 RMS 0.000476195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127998 RMS 0.000588537 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 0.23277 R2 0.04070 0.14334 R3 -0.03369 0.03907 0.20447 A1 0.00517 0.00023 -0.00370 0.16022 A2 0.00020 -0.00002 -0.00019 0.00001 0.16000 A3 -0.00536 -0.00022 0.00389 -0.00024 -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 0.21976 Eigenvalues --- 0.25804 RFO step: Lambda=-1.10477837D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00430. Iteration 1 RMS(Cart)= 0.00262979 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.54D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25493 0.00054 0.00005 0.00220 0.00225 2.25718 R2 2.25337 0.00093 0.00001 0.00446 0.00447 2.25784 R3 2.25257 0.00113 -0.00003 0.00507 0.00504 2.25761 A1 2.09399 0.00002 0.00000 0.00016 0.00016 2.09415 A2 2.09437 0.00000 0.00000 0.00000 0.00000 2.09436 A3 2.09483 -0.00002 0.00000 -0.00015 -0.00016 2.09467 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.004137 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-5.524398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.442105 -2.125511 0.000000 2 1 0 -0.247658 -2.125425 0.000000 3 1 0 -2.039324 -1.090684 0.000000 4 1 0 -2.039337 -3.160190 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194448 0.000000 3 H 1.194796 2.068999 0.000000 4 H 1.194674 2.069022 2.069506 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 0.000029 0.000000 2 1 0 -1.194346 0.015591 0.000000 3 1 0 0.583611 -1.042532 0.000000 4 1 0 0.610735 1.026796 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3181646 234.1685572 117.1216685 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 7.4116267698 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\si211\3rdyearinorganiccomp\SI_BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.823825 0.000000 0.000000 0.566844 Ang= 69.06 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) = -26.4622642890 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 -0.000108826 0.000058703 0.000000000 2 1 -0.000050187 -0.000005885 0.000000000 3 1 0.000090462 -0.000202327 0.000000000 4 1 0.000068551 0.000149509 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202327 RMS 0.000088513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220455 RMS 0.000106420 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= -4.67D-06 DEPred=-5.52D-06 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-03 DXNew= 6.1208D-01 2.1310D-02 Trust test= 8.46D-01 RLast= 7.10D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22767 R2 0.04948 0.16785 R3 -0.02916 0.05731 0.21895 A1 0.00315 -0.00160 -0.00545 0.16009 A2 -0.00029 -0.00068 -0.00081 0.00000 0.16000 A3 -0.00287 0.00228 0.00626 -0.00009 -0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16010 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15918 0.16000 0.25356 Eigenvalues --- 0.25791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.60799739D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85227 0.14773 Iteration 1 RMS(Cart)= 0.00044741 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25718 -0.00005 -0.00033 0.00030 -0.00003 2.25715 R2 2.25784 -0.00022 -0.00066 -0.00049 -0.00115 2.25669 R3 2.25761 -0.00016 -0.00074 0.00030 -0.00044 2.25716 A1 2.09415 0.00002 -0.00002 0.00013 0.00011 2.09426 A2 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A3 2.09467 -0.00003 0.00002 -0.00017 -0.00015 2.09452 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.672480D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1948 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1947 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9983 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0157 -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 -1.442105 -2.125511 0.000000 2 1 0 -0.247658 -2.125425 0.000000 3 1 0 -2.039324 -1.090684 0.000000 4 1 0 -2.039337 -3.160190 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194448 0.000000 3 H 1.194796 2.068999 0.000000 4 H 1.194674 2.069022 2.069506 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 0.000029 0.000000 2 1 0 -1.194346 0.015591 0.000000 3 1 0 0.583611 -1.042532 0.000000 4 1 0 0.610735 1.026796 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3181646 234.1685572 117.1216685 ********************************************************************** 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 -0.35676 Alpha virt. eigenvalues -- -0.07459 0.18850 0.18855 0.19177 0.40231 Alpha virt. eigenvalues -- 0.40233 0.46359 0.60793 1.09319 1.14234 Alpha virt. eigenvalues -- 1.14243 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849481 0.401045 0.401026 0.401038 2 H 0.401045 0.628101 -0.023350 -0.023344 3 H 0.401026 -0.023350 0.628126 -0.023316 4 H 0.401038 -0.023344 -0.023316 0.628099 Mulliken charges: 1 1 B -0.052588 2 H 0.017549 3 H 0.017515 4 H 0.017524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5394 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= -9.3153 YY= -9.3149 ZZ= -7.2615 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6844 ZZ= 1.3691 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0793 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0780 XXY= 0.0032 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5506 YYYY= -23.5580 ZZZZ= -7.4144 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8514 XXZZ= -5.3484 YYZZ= -5.3500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.411626769834D+00 E-N=-7.496015623897D+01 KE= 2.612331210404D+01 Symmetry A' KE= 2.612331210404D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RB3LYP|3-21G|B1H3|SI211|24-Feb-2 014|0||# opt b3lyp/3-21g geom=connectivity||BH3 Optimisation||0,1|B,-1 .442105317,-2.1255109453,0.|H,-0.2476577068,-2.1254253703,0.|H,-2.0393 240818,-1.0906842865,0.|H,-2.0393372144,-3.160190218,0.||Version=EM64W -G09RevD.01|State=1-A'|HF=-26.4622643|RMSD=8.591e-009|RMSF=8.851e-005| Dipole=0.0000909,-0.0000685,0.|Quadrupole=-0.5090682,-0.5087989,1.0178 671,0.0001106,0.,0.|PG=CS [SG(B1H3)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 24 13:33:56 2014.