Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7956. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK _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 -1.3036 0.6393 0. H 0.2264 0.6393 0. H -2.07352 1.97303 0. H -2.07862 -0.70303 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9964 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0007 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0029 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 -1.303600 0.639300 0.000000 2 1 0 0.226400 0.639300 0.000000 3 1 0 -2.073516 1.973028 0.000000 4 1 0 -2.078617 -0.703030 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.540000 2.658654 0.000000 4 H 1.550000 2.667387 2.676062 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 0.002154 0.000000 2 1 0 -0.763689 1.327929 0.000000 3 1 0 1.539999 0.000728 0.000000 4 1 0 -0.776311 -1.339428 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0278506 139.9033262 70.4787918 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 5.7496404775 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) = -26.3665610072 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 -0.32375 Alpha virt. eigenvalues -- -0.08925 0.02691 0.09378 0.09662 0.43423 Alpha virt. eigenvalues -- 0.43906 0.44102 0.72736 0.95623 1.00598 Alpha virt. eigenvalues -- 1.00709 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999942 0.343086 0.342352 0.341599 2 H 0.343086 0.669142 -0.011130 -0.010924 3 H 0.342352 -0.011130 0.670505 -0.010724 4 H 0.341599 -0.010924 -0.010724 0.671890 Mulliken charges: 1 1 B -0.026980 2 H 0.009826 3 H 0.008996 4 H 0.008158 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= 0.0218 Z= 0.0000 Tot= 0.0218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1898 YY= -10.1898 ZZ= -8.4512 XY= -0.0062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5796 YY= -0.5795 ZZ= 1.1591 XY= -0.0062 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7215 YYY= 0.0451 ZZZ= 0.0000 XYY= -0.7215 XXY= 0.0123 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9962 YYYY= -34.9956 ZZZZ= -9.5222 XXXY= -0.1137 XXXZ= 0.0000 YYYX= -0.0845 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= -0.0440 N-N= 5.749640477505D+00 E-N=-7.093520713182D+01 KE= 2.543804821363D+01 Symmetry A' KE= 2.543804821363D+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 -0.000645928 -0.000342983 0.000000000 2 1 -0.072908009 -0.000052526 0.000000000 3 1 0.036629129 -0.063653323 0.000000000 4 1 0.036924808 0.064048832 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072908009 RMS 0.036714266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073930318 RMS 0.048069505 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10591 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10131 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55373582D-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)= 0.11338565 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07291 0.00000 -0.16986 -0.16986 2.72142 R2 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73697 R3 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75260 A1 2.09433 0.00015 0.00000 0.00027 0.00027 2.09460 A2 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A3 2.09445 -0.00014 0.00000 -0.00026 -0.00026 2.09418 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 0.048070 0.000300 NO Maximum Displacement 0.170952 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.304176 0.638976 0.000000 2 1 0 0.135936 0.638844 0.000000 3 1 0 -2.028489 1.893194 0.000000 4 1 0 -2.032604 -0.622416 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440112 0.000000 3 H 1.448341 2.501626 0.000000 4 H 1.456612 2.508654 2.515613 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 0.001824 0.000000 2 1 0 -0.721321 1.248266 0.000000 3 1 0 1.448340 0.002996 0.000000 4 1 0 -0.727019 -1.260381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3938015 158.3416641 79.6805633 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 6.1134140662 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\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000956 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) = -26.4031263833 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 -0.001190565 -0.000657534 0.000000000 2 1 -0.065558052 -0.000044527 0.000000000 3 1 0.033143330 -0.057581874 0.000000000 4 1 0.033605287 0.058283935 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065558052 RMS 0.033216706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067278008 RMS 0.043487873 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.35D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08604 R2 -0.02048 0.08252 R3 -0.02107 -0.02161 0.07918 A1 0.00005 0.00005 0.00006 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)= 0.13093123 RMS(Int)= 0.09588548 Iteration 2 RMS(Cart)= 0.09586009 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72142 -0.06556 -0.33973 0.00000 -0.33973 2.38169 R2 2.73697 -0.06644 -0.34642 0.00000 -0.34642 2.39055 R3 2.75260 -0.06728 -0.35296 0.00000 -0.35296 2.39964 A1 2.09460 0.00013 0.00054 0.00000 0.00054 2.09514 A2 2.09440 0.00000 -0.00002 0.00000 -0.00002 2.09438 A3 2.09418 -0.00013 -0.00052 0.00000 -0.00052 2.09366 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 0.341963 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 -1.305359 0.638310 0.000000 2 1 0 -0.045023 0.637962 0.000000 3 1 0 -1.938382 1.733557 0.000000 4 1 0 -1.940570 -0.461231 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260337 0.000000 3 H 1.265023 2.187495 0.000000 4 H 1.269836 2.191192 2.194789 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 0.001145 0.000000 2 1 0 -0.639092 1.087427 0.000000 3 1 0 1.264988 0.010572 0.000000 4 1 0 -0.625896 -1.103725 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6930369 208.0872327 104.4435244 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 6.9990828944 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\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003498 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) = -26.4561400204 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.002265545 -0.001301268 0.000000000 2 1 -0.027168259 -0.000019481 0.000000000 3 1 0.014323091 -0.024878461 0.000000000 4 1 0.015110713 0.026199210 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027168259 RMS 0.014386804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030244533 RMS 0.018810859 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10879 R2 0.00233 0.10537 R3 0.00177 0.00124 0.10201 A1 0.00001 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=-4.64548881D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40177. Iteration 1 RMS(Cart)= 0.09152930 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38169 -0.02717 -0.13649 0.01465 -0.12184 2.25985 R2 2.39055 -0.02871 -0.13918 0.00011 -0.13907 2.25148 R3 2.39964 -0.03024 -0.14181 -0.01530 -0.15711 2.24254 A1 2.09514 0.00006 0.00022 0.00006 0.00028 2.09541 A2 2.09438 0.00000 -0.00001 -0.00002 -0.00003 2.09436 A3 2.09366 -0.00006 -0.00021 -0.00004 -0.00025 2.09342 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 0.132288 0.001800 NO RMS Displacement 0.091529 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 -1.308780 0.636284 0.000000 2 1 0 -0.112920 0.635831 0.000000 3 1 0 -1.905156 1.667710 0.000000 4 1 0 -1.902477 -0.391227 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195860 0.000000 3 H 1.191430 2.068063 0.000000 4 H 1.186699 2.063338 2.058939 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 -0.000843 0.000000 2 1 0 -0.614541 1.025033 0.000000 3 1 0 1.191294 0.017141 0.000000 4 1 0 -0.576754 -1.037959 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7534962 234.3476252 117.7722087 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 7.4322824817 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\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003909 Ang= -0.45 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) = -26.4622324314 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 0.003058815 0.001874296 0.000000000 2 1 -0.000708101 0.000095748 0.000000000 3 1 -0.000552073 0.001321541 0.000000000 4 1 -0.001798642 -0.003291585 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291585 RMS 0.001567929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003749887 RMS 0.001543027 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.09D-03 DEPred=-8.87D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2788D-01 Trust test= 6.87D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13354 R2 0.03192 0.14059 R3 0.03659 0.04255 0.15033 A1 -0.00046 -0.00053 -0.00060 0.16001 A2 0.00001 0.00001 0.00001 0.00000 0.16000 A3 0.00045 0.00052 0.00059 -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=-7.98083651D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04607. Iteration 1 RMS(Cart)= 0.00949987 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25985 -0.00071 0.00561 -0.02057 -0.01495 2.24489 R2 2.25148 0.00142 0.00641 -0.00252 0.00389 2.25536 R3 2.24254 0.00375 0.00724 0.01822 0.02546 2.26800 A1 2.09541 -0.00021 -0.00001 -0.00123 -0.00124 2.09417 A2 2.09436 0.00001 0.00000 0.00003 0.00003 2.09439 A3 2.09342 0.00020 0.00001 0.00120 0.00121 2.09463 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 0.018180 0.001800 NO RMS Displacement 0.009500 0.001200 NO Predicted change in Energy=-5.868495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.305172 0.638565 0.000000 2 1 0 -0.117225 0.638619 0.000000 3 1 0 -1.901734 1.672261 0.000000 4 1 0 -1.905202 -0.400847 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187947 0.000000 3 H 1.193488 2.062253 0.000000 4 H 1.200173 2.068175 2.073112 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 0.001292 0.000000 2 1 0 -0.651020 0.994967 0.000000 3 1 0 1.191575 0.068830 0.000000 4 1 0 -0.540555 -1.070256 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9748416 233.1263722 117.2709793 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 7.4165260252 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\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.000000 0.000000 -0.020352 Ang= -2.33 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) = -26.4622299308 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 -0.004064904 -0.002592658 0.000000000 2 1 0.003106543 -0.000087994 0.000000000 3 1 -0.000347214 0.000273829 0.000000000 4 1 0.001305576 0.002406823 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004064904 RMS 0.001839305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003106540 RMS 0.001575660 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=-4.26D-02 Trust test=-4.26D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18935 R2 0.02512 0.13261 R3 -0.04204 0.03415 0.22439 A1 0.00440 -0.00005 -0.00525 0.16030 A2 -0.00022 0.00003 0.00031 -0.00002 0.16000 A3 -0.00418 0.00002 0.00494 -0.00028 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16026 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 -0.51332. Iteration 1 RMS(Cart)= 0.00487706 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24489 0.00311 0.00768 0.00000 0.00768 2.25257 R2 2.25536 0.00041 -0.00200 0.00000 -0.00200 2.25337 R3 2.26800 -0.00274 -0.01307 0.00000 -0.01307 2.25493 A1 2.09417 0.00019 0.00064 0.00000 0.00064 2.09481 A2 2.09439 -0.00001 -0.00002 0.00000 -0.00002 2.09437 A3 2.09463 -0.00018 -0.00062 0.00000 -0.00062 2.09400 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 0.009333 0.001800 NO RMS Displacement 0.004877 0.001200 NO Predicted change in Energy=-2.661117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.307024 0.637394 0.000000 2 1 0 -0.115015 0.637188 0.000000 3 1 0 -1.903491 1.669925 0.000000 4 1 0 -1.903804 -0.395909 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192009 0.000000 3 H 1.192432 2.065234 0.000000 4 H 1.193257 2.065685 2.065834 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 0.000197 0.000000 2 1 0 -0.738691 0.935730 0.000000 3 1 0 1.180030 0.171727 0.000000 4 1 0 -0.441339 -1.108442 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1407800 234.9764775 117.5293000 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 7.4245149821 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\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997925 0.000000 0.000000 -0.064384 Ang= -7.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.000000 0.000000 -0.044060 Ang= -5.05 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) = -26.4622596149 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 -0.000415818 -0.000349692 0.000000000 2 1 0.001127979 0.000006467 0.000000000 3 1 -0.000450581 0.000812438 0.000000000 4 1 -0.000261580 -0.000469214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127979 RMS 0.000476028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127978 RMS 0.000588497 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 0.20447 R2 0.03907 0.14334 R3 -0.03369 0.04070 0.23276 A1 0.00392 -0.00021 -0.00538 0.16025 A2 -0.00020 -0.00002 0.00020 -0.00001 0.16000 A3 -0.00372 0.00023 0.00518 -0.00024 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16023 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=-1.10461431D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00425. Iteration 1 RMS(Cart)= 0.00263006 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 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 2.25257 0.00113 -0.00003 0.00507 0.00504 2.25761 R2 2.25337 0.00093 0.00001 0.00446 0.00447 2.25784 R3 2.25493 0.00054 0.00005 0.00220 0.00225 2.25718 A1 2.09481 -0.00002 0.00000 -0.00015 -0.00015 2.09466 A2 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A3 2.09400 0.00002 0.00000 0.00015 0.00015 2.09416 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 0.000588 0.000300 NO Maximum Displacement 0.004544 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-5.523566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.307285 0.637118 0.000000 2 1 0 -0.112610 0.636970 0.000000 3 1 0 -1.904831 1.671756 0.000000 4 1 0 -1.904607 -0.397247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194675 0.000000 3 H 1.194796 2.069502 0.000000 4 H 1.194447 2.069023 2.069003 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 0.649841 1.002503 0.000000 3 1 0 0.543018 -1.064240 0.000000 4 1 0 -1.192860 0.061593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3171457 234.1695606 117.1216650 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 7.4116266575 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\kk2311\Desktop\3rdyearinorganiccomp\Creating a molecule\KK_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.812875 0.000000 0.000000 0.582438 Ang= 71.24 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) = -26.4622640454 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 0.000000665 0.000125663 0.000000000 2 1 -0.000160560 0.000014807 0.000000000 3 1 0.000130821 -0.000180847 0.000000000 4 1 0.000029074 0.000040378 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180847 RMS 0.000088547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222032 RMS 0.000106116 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= -4.43D-06 DEPred=-5.52D-06 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-03 DXNew= 6.1208D-01 2.1308D-02 Trust test= 8.02D-01 RLast= 7.10D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21849 R2 0.05722 0.16824 R3 -0.02939 0.04961 0.22762 A1 0.00626 0.00225 -0.00292 0.16011 A2 -0.00083 -0.00070 -0.00030 -0.00001 0.16001 A3 -0.00543 -0.00154 0.00322 -0.00010 0.00000 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 0.15920 0.16000 0.25360 Eigenvalues --- 0.25775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.60325806D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85292 0.14708 Iteration 1 RMS(Cart)= 0.00044853 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25761 -0.00016 -0.00074 0.00032 -0.00043 2.25718 R2 2.25784 -0.00022 -0.00066 -0.00051 -0.00117 2.25667 R3 2.25718 -0.00005 -0.00033 0.00031 -0.00002 2.25716 A1 2.09466 -0.00003 0.00002 -0.00017 -0.00014 2.09452 A2 2.09437 0.00001 0.00000 0.00004 0.00004 2.09441 A3 2.09416 0.00002 -0.00002 0.00013 0.00011 2.09426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.673930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1948 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0153 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9984 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9864 -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 -1.307285 0.637118 0.000000 2 1 0 -0.112610 0.636970 0.000000 3 1 0 -1.904831 1.671756 0.000000 4 1 0 -1.904607 -0.397247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194675 0.000000 3 H 1.194796 2.069502 0.000000 4 H 1.194447 2.069023 2.069003 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 0.649841 1.002503 0.000000 3 1 0 0.543018 -1.064240 0.000000 4 1 0 -1.192860 0.061593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3171457 234.1695606 117.1216650 ********************************************************************** 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 0.60794 1.09319 1.14234 Alpha virt. eigenvalues -- 1.14243 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849480 0.401037 0.401026 0.401045 2 H 0.401037 0.628099 -0.023316 -0.023344 3 H 0.401026 -0.023316 0.628126 -0.023350 4 H 0.401045 -0.023344 -0.023350 0.628101 Mulliken charges: 1 1 B -0.052588 2 H 0.017524 3 H 0.017515 4 H 0.017549 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= -9.3150 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= -0.0784 YYY= -0.0117 ZZZ= 0.0000 XYY= 0.0771 XXY= 0.0122 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= 0.0002 XXXZ= 0.0000 YYYX= 0.0000 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= 0.0000 N-N= 7.411626657529D+00 E-N=-7.496015622364D+01 KE= 2.612331196269D+01 Symmetry A' KE= 2.612331196269D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|3-21G|B1H3|KK2311|11-Nov-20 13|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,-1. 3072849991,0.6371182393,0.|H,-0.1126101215,0.6369702002,0.|H,-1.904830 7166,1.671756176,0.|H,-1.9046071728,-0.3972465055,0.||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-26.462264|RMSD=8.574e-009|RMSF=8.855e-005|Dipo le=0.0000139,-0.0001144,0.|Quadrupole=-0.508774,-0.509093,1.017867,-0. 0000579,0.,0.|PG=CS [SG(B1H3)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 11 12:54:38 2013.