Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2076. 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-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\ESM_BH3_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -0.68852 0.18033 0. H 0.84148 0.18033 0. H -1.45352 1.50535 0. H -1.45852 -1.15335 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) 1.53 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.688525 0.180328 0.000000 2 1 0 0.841475 0.180328 0.000000 3 1 0 -1.453525 1.505347 0.000000 4 1 0 -1.458525 -1.153351 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.530000 2.650038 0.000000 4 H 1.540000 2.658703 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 0.001250 0.000000 2 1 0 -1.325019 0.766251 0.000000 3 1 0 1.325019 0.766249 0.000000 4 1 0 -0.000001 -1.538750 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.8097745 141.5722870 71.0941692 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7745408097 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= 30 RedAO= T EigKep= 4.17D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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') (A") (A") (A') (A') (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=993763. 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) = -26.5198538064 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0351 ********************************************************************** 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') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.86500 -0.46722 -0.32054 -0.31950 Alpha virt. eigenvalues -- -0.08081 0.02286 0.09163 0.09313 0.41528 Alpha virt. eigenvalues -- 0.42448 0.42555 0.53997 0.78263 0.81100 Alpha virt. eigenvalues -- 0.81106 1.20462 1.20611 1.33617 1.34187 Alpha virt. eigenvalues -- 1.34550 2.02412 2.11599 2.13236 2.13503 Alpha virt. eigenvalues -- 2.20428 2.20667 2.47385 2.65833 2.66549 Alpha virt. eigenvalues -- 3.46757 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.815002 0.346723 0.346723 0.345692 2 H 0.346723 0.729970 -0.014376 -0.014161 3 H 0.346723 -0.014376 0.729970 -0.014161 4 H 0.345692 -0.014161 -0.014161 0.732180 Mulliken charges: 1 1 B 0.145860 2 H -0.048156 3 H -0.048156 4 H -0.049549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.0095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0154 Z= 0.0000 Tot= 0.0154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9621 YY= -9.9760 ZZ= -8.0674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6269 YY= -0.6409 ZZ= 1.2678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.5180 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.5757 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0174 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4084 YYYY= -34.6860 ZZZZ= -8.5441 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5222 XXZZ= -7.7604 YYZZ= -7.8142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.774540809737D+00 E-N=-7.139629193322D+01 KE= 2.562122146740D+01 Symmetry A' KE= 2.562122146740D+01 Symmetry A" KE= 4.611347018825D-66 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 -0.000235496 -0.000407890 0.000000000 2 1 -0.075406213 -0.000053638 0.000000000 3 1 0.037656654 -0.065330514 0.000000000 4 1 0.037985054 0.065792043 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075406213 RMS 0.037797573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075970107 RMS 0.049488335 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 0.10591 R3 0.00000 0.00000 0.10358 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 0.10358 0.10591 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.85311110D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.11338805 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07541 0.00000 -0.17207 -0.17207 2.71921 R2 2.89128 -0.07541 0.00000 -0.17207 -0.17207 2.71921 R3 2.91018 -0.07597 0.00000 -0.17546 -0.17546 2.73472 A1 2.09440 0.00010 0.00000 0.00018 0.00018 2.09458 A2 2.09440 -0.00005 0.00000 -0.00009 -0.00009 2.09430 A3 2.09440 -0.00005 0.00000 -0.00009 -0.00009 2.09430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.075970 0.000450 NO RMS Force 0.049488 0.000300 NO Maximum Displacement 0.172437 0.001800 NO RMS Displacement 0.113388 0.001200 NO Predicted change in Energy=-3.454964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.688720 0.179989 0.000000 2 1 0 0.750226 0.179857 0.000000 3 1 0 -1.408308 1.426086 0.000000 4 1 0 -1.412296 -1.073281 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.438946 0.000000 3 H 1.438946 2.492460 0.000000 4 H 1.447152 2.499371 2.499371 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 0.001055 0.000000 2 1 0 -1.246229 0.720413 0.000000 3 1 0 1.246230 0.720412 0.000000 4 1 0 -0.000001 -1.446098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 161.4380141 160.2504906 80.4210302 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1416341882 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= 30 RedAO= T EigKep= 4.08D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\ESM_BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.5572753068 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0312 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 -0.000431149 -0.000746771 0.000000000 2 1 -0.067170539 -0.000041431 0.000000000 3 1 0.033549389 -0.058192108 0.000000000 4 1 0.034052298 0.058980310 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067170539 RMS 0.033742586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068104596 RMS 0.044178225 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= -3.74D-02 DEPred=-3.45D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08690 R2 -0.01901 0.08690 R3 -0.01964 -0.01964 0.08334 A1 0.00002 0.00002 0.00002 0.16000 A2 -0.00001 -0.00001 -0.00001 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= 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)= 0.13093091 RMS(Int)= 0.09586108 Iteration 2 RMS(Cart)= 0.09585224 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.14D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71921 -0.06717 -0.34414 0.00000 -0.34414 2.37508 R2 2.71921 -0.06717 -0.34414 0.00000 -0.34414 2.37508 R3 2.73472 -0.06810 -0.35091 0.00000 -0.35091 2.38381 A1 2.09458 0.00009 0.00037 0.00000 0.00037 2.09495 A2 2.09430 -0.00004 -0.00018 0.00000 -0.00018 2.09412 A3 2.09430 -0.00004 -0.00018 0.00000 -0.00018 2.09412 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.068105 0.000450 NO RMS Force 0.044178 0.000300 NO Maximum Displacement 0.344895 0.001800 NO RMS Displacement 0.226776 0.001200 NO Predicted change in Energy=-6.170199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.689122 0.179294 0.000000 2 1 0 0.567715 0.178946 0.000000 3 1 0 -1.317841 1.267572 0.000000 4 1 0 -1.319850 -0.913160 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.256837 0.000000 3 H 1.256837 2.177253 0.000000 4 H 1.261456 2.180733 2.180733 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 0.000653 0.000000 2 1 0 -1.088626 0.628770 0.000000 3 1 0 1.088627 0.628769 0.000000 4 1 0 -0.000001 -1.260804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.5652581 210.6660144 105.5573393 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.0362435505 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= 30 RedAO= T EigKep= 3.92D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\ESM_BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6099661234 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0182 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 -0.000757926 -0.001312766 0.000000000 2 1 -0.026604236 -0.000008828 0.000000000 3 1 0.013294472 -0.023044358 0.000000000 4 1 0.014067689 0.024365952 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026604236 RMS 0.013569169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028135378 RMS 0.017756974 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 0.11003 R2 0.00413 0.11003 R3 0.00365 0.00365 0.10675 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10410 0.10591 0.11680 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.47333011D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.37355. Iteration 1 RMS(Cart)= 0.08484467 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37508 -0.02660 -0.12855 0.00480 -0.12375 2.25133 R2 2.37508 -0.02660 -0.12855 0.00480 -0.12375 2.25133 R3 2.38381 -0.02814 -0.13108 -0.00975 -0.14083 2.24297 A1 2.09495 0.00003 0.00014 -0.00006 0.00008 2.09503 A2 2.09412 -0.00001 -0.00007 0.00003 -0.00004 2.09408 A3 2.09412 -0.00001 -0.00007 0.00003 -0.00004 2.09408 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028135 0.000450 NO RMS Force 0.017757 0.000300 NO Maximum Displacement 0.125875 0.001800 NO RMS Displacement 0.084845 0.001200 NO Predicted change in Energy=-7.612976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.690246 0.177347 0.000000 2 1 0 0.501105 0.176971 0.000000 3 1 0 -1.286246 1.208899 0.000000 4 1 0 -1.283711 -0.850565 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191351 0.000000 3 H 1.191351 2.063855 0.000000 4 H 1.186931 2.059466 2.059466 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 -0.000471 0.000000 2 1 0 -1.031928 0.594879 0.000000 3 1 0 1.031927 0.594879 0.000000 4 1 0 0.000000 -1.187402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7937623 235.4526797 118.0606584 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4413090235 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= 30 RedAO= T EigKep= 3.58D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\ESM_BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153094597 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0110 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 0.000990630 0.001715822 0.000000000 2 1 0.000481552 0.000082741 0.000000000 3 1 -0.000169120 0.000458407 0.000000000 4 1 -0.001303062 -0.002256970 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256970 RMS 0.000965865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606124 RMS 0.001019722 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= -5.34D-03 DEPred=-7.61D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7392D-01 Trust test= 7.02D-01 RLast= 2.25D-01 DXMaxT set to 6.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14000 R2 0.03409 0.14000 R3 0.03935 0.03935 0.14912 A1 -0.00034 -0.00034 -0.00038 0.16000 A2 0.00017 0.00017 0.00019 0.00000 0.16000 A3 0.00017 0.00017 0.00019 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10457 0.10591 0.15999 0.16000 Eigenvalues --- 0.21865 RFO step: Lambda=-2.47933543D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03773. Iteration 1 RMS(Cart)= 0.00571457 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25133 0.00048 0.00467 -0.00680 -0.00213 2.24920 R2 2.25133 0.00048 0.00467 -0.00680 -0.00213 2.24920 R3 2.24297 0.00261 0.00531 0.01197 0.01729 2.26026 A1 2.09503 -0.00012 0.00000 -0.00074 -0.00074 2.09428 A2 2.09408 0.00006 0.00000 0.00037 0.00037 2.09445 A3 2.09408 0.00006 0.00000 0.00037 0.00037 2.09445 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002606 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.011081 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-2.289389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.689058 0.179405 0.000000 2 1 0 0.501167 0.179473 0.000000 3 1 0 -1.284111 1.210203 0.000000 4 1 0 -1.287096 -0.856429 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190225 0.000000 3 H 1.190225 2.061461 0.000000 4 H 1.196078 2.066634 2.066634 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 0.000717 0.000000 2 1 0 -1.030731 0.595888 0.000000 3 1 0 1.030731 0.595888 0.000000 4 1 0 0.000000 -1.195361 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9998039 234.4281699 117.6056808 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4269792924 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= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\ESM_BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153134655 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0113 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 -0.001311528 -0.002271633 0.000000000 2 1 0.000996272 -0.000069420 0.000000000 3 1 -0.000558255 0.000828087 0.000000000 4 1 0.000873511 0.001512965 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271633 RMS 0.000996965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747022 RMS 0.000849661 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.01D-06 DEPred=-2.29D-05 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.76D-02 DXMaxT set to 6.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14646 R2 0.04056 0.14646 R3 -0.00661 -0.00661 0.24984 A1 0.00223 0.00223 -0.00577 0.16029 A2 -0.00111 -0.00111 0.00288 -0.00015 0.16007 A3 -0.00111 -0.00111 0.00288 -0.00015 0.00007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16007 D1 0.00000 0.00230 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10591 0.15951 0.16000 0.18596 Eigenvalues --- 0.25183 RFO step: Lambda=-6.53684058D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.45022. Iteration 1 RMS(Cart)= 0.00307324 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24920 0.00100 0.00096 0.00414 0.00510 2.25430 R2 2.24920 0.00100 0.00096 0.00414 0.00510 2.25430 R3 2.26026 -0.00175 -0.00778 0.00097 -0.00681 2.25345 A1 2.09428 0.00010 0.00034 -0.00007 0.00027 2.09455 A2 2.09445 -0.00005 -0.00017 0.00003 -0.00013 2.09432 A3 2.09445 -0.00005 -0.00017 0.00003 -0.00013 2.09432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.004234 0.001800 NO RMS Displacement 0.003073 0.001200 NO Predicted change in Energy=-1.095059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.689810 0.178101 0.000000 2 1 0 0.503111 0.178008 0.000000 3 1 0 -1.286351 1.211155 0.000000 4 1 0 -1.286048 -0.854613 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192922 0.000000 3 H 1.192922 2.066294 0.000000 4 H 1.192475 2.065768 2.065768 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 -0.000036 0.000000 2 1 0 -1.033148 0.596343 0.000000 3 1 0 1.033146 0.596347 0.000000 4 1 0 0.000002 -1.192510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0568082 234.8972894 117.4885109 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4232250176 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= 30 RedAO= T EigKep= 3.61D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearlab\ESM_BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. 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) = -26.6153233030 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0114 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 0.000094799 0.000164196 0.000000000 2 1 -0.000284958 0.000013515 0.000000000 3 1 0.000154184 -0.000240024 0.000000000 4 1 0.000035976 0.000062312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284958 RMS 0.000130350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284960 RMS 0.000155010 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.84D-06 DEPred=-1.10D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 1.1334D+00 2.9763D-02 Trust test= 8.98D-01 RLast= 9.92D-03 DXMaxT set to 6.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17954 R2 0.07363 0.17954 R3 0.00160 0.00160 0.24808 A1 0.00420 0.00420 -0.00564 0.16034 A2 -0.00210 -0.00210 0.00282 -0.00017 0.16009 A3 -0.00210 -0.00210 0.00282 -0.00017 0.00009 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16009 D1 0.00000 0.00230 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00230 0.10591 0.15938 0.16000 0.24812 Eigenvalues --- 0.25426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.32280172D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90116 0.09884 Iteration 1 RMS(Cart)= 0.00059643 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25430 -0.00028 -0.00050 -0.00062 -0.00112 2.25317 R2 2.25430 -0.00028 -0.00050 -0.00062 -0.00112 2.25317 R3 2.25345 -0.00007 0.00067 -0.00095 -0.00028 2.25317 A1 2.09455 -0.00002 -0.00003 -0.00005 -0.00008 2.09447 A2 2.09432 0.00001 0.00001 0.00003 0.00004 2.09436 A3 2.09432 0.00001 0.00001 0.00003 0.00004 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-3.308800D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1929 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1929 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.1925 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9956 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9956 -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 -0.689810 0.178101 0.000000 2 1 0 0.503111 0.178008 0.000000 3 1 0 -1.286351 1.211155 0.000000 4 1 0 -1.286048 -0.854613 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192922 0.000000 3 H 1.192922 2.066294 0.000000 4 H 1.192475 2.065768 2.065768 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 -0.000036 0.000000 2 1 0 -1.033148 0.596343 0.000000 3 1 0 1.033146 0.596347 0.000000 4 1 0 0.000002 -1.192510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0568082 234.8972894 117.4885109 ********************************************************************** 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') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77154 -0.51247 -0.35076 -0.35073 Alpha virt. eigenvalues -- -0.06607 0.16819 0.17916 0.17920 0.38118 Alpha virt. eigenvalues -- 0.38124 0.44410 0.47396 0.90305 0.90313 Alpha virt. eigenvalues -- 0.91270 1.17085 1.17086 1.57566 1.61993 Alpha virt. eigenvalues -- 1.62038 2.00619 2.21169 2.39179 2.39200 Alpha virt. eigenvalues -- 2.55121 2.55153 3.00085 3.24362 3.24411 Alpha virt. eigenvalues -- 3.46305 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673162 0.410722 0.410722 0.410767 2 H 0.410722 0.671648 -0.025391 -0.025415 3 H 0.410722 -0.025391 0.671648 -0.025415 4 H 0.410767 -0.025415 -0.025415 0.671564 Mulliken charges: 1 1 B 0.094628 2 H -0.031564 3 H -0.031564 4 H -0.031500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0186 YY= -9.0185 ZZ= -6.9790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1157 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1133 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5537 YYYY= -22.5436 ZZZZ= -6.6251 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5161 XXZZ= -5.0947 YYZZ= -5.0927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423225017606D+00 E-N=-7.541809966511D+01 KE= 2.631657287209D+01 Symmetry A' KE= 2.631657287209D+01 Symmetry A" KE= 1.827127444501D-66 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H3|EM1112|11-N ov-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||BH3 optimisation||0,1|B,-0.6898104694,0.1781006593,0.|H,0.50311 12932,0.178008205,0.|H,-1.28635142,1.2111549824,0.|H,-1.2860477628,-0. 8546126273,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153233|RMSD =5.137e-009|RMSF=1.303e-004|Dipole=-0.0000999,-0.000173,0.|Quadrupole= -0.5054656,-0.5054367,1.0109023,0.000025,0.,0.|PG=CS [SG(B1H3)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 09:00:42 2014.