Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 48028. 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 15-May-2018 ****************************************** %chk=H:\3rd year Labs\emw15_BH3_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt b3lyp/sto-3g 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; 3/6=3,11=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; 3/6=3,11=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 1.43153 -0.50651 -0.01864 H 2.96153 -0.50651 -0.01864 H 0.66153 0.82717 -0.01864 H 0.65653 -1.84885 -0.01864 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.431527 -0.506506 -0.018642 2 1 0 2.961527 -0.506506 -0.018642 3 1 0 0.661527 0.827173 -0.018642 4 1 0 0.656527 -1.848845 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.540000 2.658703 0.000000 4 H 1.550000 2.667377 2.676023 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 1 0 -0.764999 1.327185 0.000000 3 1 0 1.540000 0.002164 0.000000 4 1 0 -0.775001 -1.340174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224534 139.9085715 70.4787938 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496404512 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= 8 RedAO= T EigKep= 6.25D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 ExpMin= 1.69D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=874271. 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) = -26.1520968100 A.U. after 9 cycles NFock= 9 Conv=0.80D-09 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.59827 -0.40217 -0.25505 -0.25287 Alpha virt. eigenvalues -- 0.03003 0.17385 0.27891 0.28429 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.901327 0.311527 0.309284 0.307034 2 H 0.311527 0.757499 -0.006449 -0.006356 3 H 0.309284 -0.006449 0.760373 -0.006265 4 H 0.307034 -0.006356 -0.006265 0.763255 Mulliken charges: 1 1 B 0.170829 2 H -0.056220 3 H -0.056942 4 H -0.057667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 42.8153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0149 Z= 0.0000 Tot= 0.0149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3772 YY= -8.3773 ZZ= -6.6589 XY= -0.0033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5727 YY= -0.5728 ZZ= 1.1456 XY= -0.0033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4514 YYY= 0.0072 ZZZ= 0.0000 XYY= -0.4511 XXY= 0.0024 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0066 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7004 YYYY= -25.7013 ZZZZ= -5.8484 XXXY= -0.0677 XXXZ= 0.0000 YYYX= -0.0588 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5670 XXZZ= -5.7176 YYZZ= -5.7177 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0255 N-N= 5.749640451214D+00 E-N=-7.184584029888D+01 KE= 2.601678540182D+01 Symmetry A' KE= 2.601678540182D+01 Symmetry A" KE= 1.591444148006D-37 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 -0.001376749 -0.000756291 0.000000000 2 1 -0.103749400 -0.000033817 0.000000000 3 1 0.052315483 -0.090745501 0.000000000 4 1 0.052810666 0.091535609 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.103749400 RMS 0.052365539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105677496 RMS 0.068560027 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=-1.36860289D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.11338504 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.10375 0.00000 -0.16992 -0.16992 2.72136 R2 2.91018 -0.10475 0.00000 -0.17322 -0.17322 2.73696 R3 2.92908 -0.10568 0.00000 -0.17642 -0.17642 2.75266 A1 2.09440 0.00010 0.00000 0.00013 0.00013 2.09452 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09440 -0.00010 0.00000 -0.00013 -0.00013 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.105677 0.000450 NO RMS Force 0.068560 0.000300 NO Maximum Displacement 0.171069 0.001800 NO RMS Displacement 0.113385 0.001200 NO Predicted change in Energy=-4.975685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.430919 -0.506849 -0.018642 2 1 0 2.871001 -0.506912 -0.018642 3 1 0 0.706642 0.747386 -0.018642 4 1 0 0.702544 -1.768309 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440081 0.000000 3 H 1.448338 2.501542 0.000000 4 H 1.456644 2.508651 2.515699 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 0.001816 0.000000 2 1 0 -0.722294 1.247659 0.000000 3 1 0 1.448336 0.004247 0.000000 4 1 0 -0.726042 -1.260989 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.4064732 158.3294547 79.6805983 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134169312 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= 8 RedAO= T EigKep= 5.58D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Initial guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000883 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") ExpMin= 1.69D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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=874271. 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) = -26.2040658219 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0073 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 -0.002010940 -0.001127891 0.000000000 2 1 -0.092790301 -0.000029227 0.000000000 3 1 0.047049725 -0.081606581 0.000000000 4 1 0.047751516 0.082763699 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.092790301 RMS 0.047098040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095551222 RMS 0.061659663 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= -5.20D-02 DEPred=-4.98D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09309 R2 -0.01354 0.08935 R3 -0.01425 -0.01491 0.08576 A1 0.00003 0.00003 0.00003 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 -0.00003 -0.00003 -0.00003 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)= 0.13093085 RMS(Int)= 0.09588422 Iteration 2 RMS(Cart)= 0.09586026 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72136 -0.09279 -0.33984 0.00000 -0.33984 2.38152 R2 2.73696 -0.09420 -0.34643 0.00000 -0.34643 2.39053 R3 2.75266 -0.09555 -0.35283 0.00000 -0.35283 2.39983 A1 2.09452 0.00009 0.00026 0.00000 0.00026 2.09478 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09427 -0.00009 -0.00026 0.00000 -0.00026 2.09401 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.095551 0.000450 NO RMS Force 0.061660 0.000300 NO Maximum Displacement 0.342168 0.001800 NO RMS Displacement 0.226770 0.001200 NO Predicted change in Energy=-8.692990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.429690 -0.507544 -0.018642 2 1 0 2.689933 -0.507709 -0.018642 3 1 0 0.796900 0.587827 -0.018642 4 1 0 0.794583 -1.607258 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260244 0.000000 3 H 1.265014 2.187184 0.000000 4 H 1.269933 2.191200 2.195086 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 0.001110 0.000000 2 1 0 -0.639719 1.086916 0.000000 3 1 0 1.264969 0.011770 0.000000 4 1 0 -0.625251 -1.104237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.7609260 208.0211260 104.4437017 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990929052 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= 8 RedAO= T EigKep= 4.17D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Initial guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003460 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") ExpMin= 1.69D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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=874271. 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) = -26.2807832563 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0057 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 -0.002949242 -0.001709777 0.000000000 2 1 -0.043989379 -0.000013833 0.000000000 3 1 0.022963784 -0.039826206 0.000000000 4 1 0.023974837 0.041549817 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043989379 RMS 0.023024134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047970613 RMS 0.030118124 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 0.11871 R2 0.01235 0.11548 R3 0.01185 0.01141 0.11224 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 0.10215 0.10480 0.13947 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-7.12387622D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.52389. Iteration 1 RMS(Cart)= 0.11837908 RMS(Int)= 0.00142879 Iteration 2 RMS(Cart)= 0.00123441 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.38D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38152 -0.04399 -0.17804 0.01814 -0.15990 2.22162 R2 2.39053 -0.04597 -0.18149 0.00032 -0.18117 2.20936 R3 2.39983 -0.04797 -0.18485 -0.01893 -0.20378 2.19605 A1 2.09478 0.00005 0.00014 0.00004 0.00018 2.09496 A2 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A3 2.09401 -0.00004 -0.00013 -0.00004 -0.00017 2.09384 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.047971 0.000450 NO RMS Force 0.030118 0.000300 NO Maximum Displacement 0.171675 0.001800 NO RMS Displacement 0.119261 0.001200 NO Predicted change in Energy=-1.823012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.425415 -0.510111 -0.018642 2 1 0 2.601044 -0.510337 -0.018642 3 1 0 0.840463 0.502175 -0.018642 4 1 0 0.844184 -1.516411 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.175629 0.000000 3 H 1.169142 2.030967 0.000000 4 H 1.162098 2.024536 2.018590 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 -0.001383 0.000000 2 1 0 -0.612270 1.002225 0.000000 3 1 0 1.168816 0.026232 0.000000 4 1 0 -0.556546 -1.021543 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 246.3841644 242.9293621 122.3222835 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5746213434 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= 8 RedAO= T EigKep= 3.43D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Initial guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 -0.007657 Ang= -0.88 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") ExpMin= 1.69D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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=874271. 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) = -26.2935871088 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0009 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 0.006133158 0.003817476 0.000000000 2 1 -0.001809746 0.000088142 0.000000000 3 1 -0.000983324 0.002045430 0.000000000 4 1 -0.003340088 -0.005951048 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133158 RMS 0.002988778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006823788 RMS 0.002803891 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= -1.28D-02 DEPred=-1.82D-02 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4853D-01 9.4829D-01 Trust test= 7.02D-01 RLast= 3.16D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14504 R2 0.04555 0.15674 R3 0.05268 0.06160 0.17279 A1 -0.00033 -0.00038 -0.00043 0.16000 A2 0.00001 0.00001 0.00001 0.00000 0.16000 A3 0.00032 0.00037 0.00042 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 0.10256 0.10527 0.16000 0.16000 Eigenvalues --- 0.26675 RFO step: Lambda=-3.04488586D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04649. Iteration 1 RMS(Cart)= 0.01716705 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.39D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22162 -0.00181 0.00743 -0.04018 -0.03275 2.18887 R2 2.20936 0.00226 0.00842 -0.00534 0.00309 2.21245 R3 2.19605 0.00682 0.00947 0.03562 0.04509 2.24114 A1 2.09496 -0.00019 -0.00001 -0.00112 -0.00113 2.09383 A2 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A3 2.09384 0.00019 0.00001 0.00110 0.00111 2.09495 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006824 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.030677 0.001800 NO RMS Displacement 0.017167 0.001200 NO Predicted change in Energy=-1.937856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.432653 -0.505466 -0.018642 2 1 0 2.590952 -0.505245 -0.018642 3 1 0 0.847641 0.508672 -0.018642 4 1 0 0.839859 -1.532645 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.158299 0.000000 3 H 1.170775 2.016720 0.000000 4 H 1.185960 2.030240 2.041332 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 0.002918 0.000000 2 1 0 -0.635963 0.971013 0.000000 3 1 0 1.168794 0.071006 0.000000 4 1 0 -0.532831 -1.056607 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 246.9578530 240.1254583 121.7468680 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5575107624 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= 8 RedAO= T EigKep= 3.44D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Initial guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.000000 0.000000 -0.016909 Ang= -1.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") ExpMin= 1.69D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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=874271. 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) = -26.2934381609 A.U. after 7 cycles NFock= 7 Conv=0.63D-09 -V/T= 2.0010 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 -0.012382569 -0.007785053 0.000000000 2 1 0.009383161 -0.000163588 0.000000000 3 1 -0.000889073 0.000951600 0.000000000 4 1 0.003888481 0.006997040 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012382569 RMS 0.005536096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009383129 RMS 0.004689316 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= 1.49D-04 DEPred=-1.94D-04 R=-7.69D-01 Trust test=-7.69D-01 RLast= 5.58D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25176 R2 0.04579 0.14901 R3 -0.06830 0.04511 0.27590 A1 0.00420 0.00005 -0.00468 0.16017 A2 -0.00027 0.00002 0.00034 -0.00001 0.16000 A3 -0.00393 -0.00007 0.00434 -0.00016 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16015 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 -0.64461. Iteration 1 RMS(Cart)= 0.01106665 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 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 2.18887 0.00938 0.02111 0.00000 0.02111 2.20998 R2 2.21245 0.00127 -0.00199 0.00000 -0.00199 2.21045 R3 2.24114 -0.00800 -0.02907 0.00000 -0.02907 2.21207 A1 2.09383 0.00034 0.00073 0.00000 0.00073 2.09456 A2 2.09440 -0.00002 -0.00001 0.00000 -0.00001 2.09439 A3 2.09495 -0.00031 -0.00072 0.00000 -0.00072 2.09423 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009383 0.000450 NO RMS Force 0.004689 0.000300 NO Maximum Displacement 0.019775 0.001800 NO RMS Displacement 0.011066 0.001200 NO Predicted change in Energy=-6.378474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.427988 -0.508461 -0.018642 2 1 0 2.597458 -0.508526 -0.018642 3 1 0 0.843014 0.504484 -0.018642 4 1 0 0.842646 -1.522180 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.169470 0.000000 3 H 1.169722 2.025898 0.000000 4 H 1.170578 2.026539 2.026664 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 0.000149 0.000000 2 1 0 -0.824457 0.829565 0.000000 3 1 0 1.130818 0.299317 0.000000 4 1 0 -0.306360 -1.129628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 244.3594890 244.1307410 122.1225307 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5682052089 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= 8 RedAO= T EigKep= 3.43D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Lowest energy guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993120 0.000000 0.000000 -0.117104 Ang= -13.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994958 0.000000 0.000000 -0.100295 Ang= -11.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=874271. 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) = -26.2936534531 A.U. after 5 cycles NFock= 5 Conv=0.43D-09 -V/T= 2.0009 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 -0.000438191 -0.000468411 0.000000000 2 1 0.002068449 0.000000449 0.000000000 3 1 -0.000949967 0.001656755 0.000000000 4 1 -0.000680292 -0.001188793 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068449 RMS 0.000922551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068449 RMS 0.001183326 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25706 R2 0.05751 0.15896 R3 -0.05906 0.05293 0.29359 A1 0.00389 0.00002 -0.00482 0.16016 A2 -0.00021 -0.00003 0.00021 -0.00001 0.16000 A3 -0.00367 0.00000 0.00461 -0.00015 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16015 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10368 0.15989 0.16000 0.26824 Eigenvalues --- 0.33810 RFO step: Lambda=-3.66384412D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.00439729 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20998 0.00207 0.00000 0.00740 0.00741 2.21738 R2 2.21045 0.00191 0.00000 0.00775 0.00775 2.21820 R3 2.21207 0.00137 0.00000 0.00476 0.00476 2.21683 A1 2.09456 0.00000 0.00000 -0.00007 -0.00007 2.09449 A2 2.09439 0.00000 0.00000 -0.00002 -0.00002 2.09437 A3 2.09423 0.00001 0.00000 0.00008 0.00008 2.09432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.007078 0.001800 NO RMS Displacement 0.004397 0.001200 NO Predicted change in Energy=-1.831922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.427814 -0.508811 -0.018642 2 1 0 2.601204 -0.508857 -0.018642 3 1 0 0.840841 0.507714 -0.018642 4 1 0 0.841248 -1.524729 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.173390 0.000000 3 H 1.173823 2.032804 0.000000 4 H 1.173094 2.032103 2.032443 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 -0.000073 0.000000 2 1 0 -1.133555 -0.303216 0.000000 3 1 0 0.304473 1.133575 0.000000 4 1 0 0.829082 -0.829996 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 242.8820597 242.6884182 121.3926002 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5455526241 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= 8 RedAO= T EigKep= 3.46D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Initial guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.865393 0.000000 0.000000 -0.501094 Ang= -60.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=874271. 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) = -26.2936676758 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0012 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 -0.000050354 0.000377139 0.000000000 2 1 -0.000344527 0.000012045 0.000000000 3 1 0.000316753 -0.000526481 0.000000000 4 1 0.000078128 0.000137296 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526481 RMS 0.000235599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614323 RMS 0.000272943 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 Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -1.42D-05 DEPred=-1.83D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 7.1352D-01 3.5182D-02 Trust test= 7.76D-01 RLast= 1.17D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27405 R2 0.08134 0.20294 R3 -0.05182 0.07341 0.28222 A1 0.00460 0.00079 -0.00360 0.16014 A2 -0.00062 -0.00059 -0.00027 -0.00001 0.16000 A3 -0.00398 -0.00020 0.00387 -0.00013 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16013 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10437 0.15988 0.16000 0.32459 Eigenvalues --- 0.33064 RFO step: Lambda=-4.51205517D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.18163. Iteration 1 RMS(Cart)= 0.00099517 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21738 -0.00034 -0.00135 0.00098 -0.00037 2.21702 R2 2.21820 -0.00061 -0.00141 -0.00153 -0.00294 2.21526 R3 2.21683 -0.00016 -0.00086 0.00099 0.00013 2.21696 A1 2.09449 -0.00002 0.00001 -0.00009 -0.00008 2.09442 A2 2.09437 0.00001 0.00000 0.00005 0.00005 2.09442 A3 2.09432 0.00001 -0.00002 0.00005 0.00003 2.09435 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-9.526774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.427669 -0.508478 -0.018642 2 1 0 2.600864 -0.508474 -0.018642 3 1 0 0.841511 0.506721 -0.018642 4 1 0 0.841063 -1.524452 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.173194 0.000000 3 H 1.172267 2.031242 0.000000 4 H 1.173163 2.032021 2.031173 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 0.000110 0.000000 2 1 0 -1.025306 -0.570093 0.000000 3 1 0 0.018853 1.172226 0.000000 4 1 0 1.006453 -0.602685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 243.1477673 242.8874211 121.5087622 Standard basis: STO-3G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of A' symmetry. There are 1 symmetry adapted cartesian basis functions of A" symmetry. There are 7 symmetry adapted basis functions of A' symmetry. There are 1 symmetry adapted basis functions of A" symmetry. 8 basis functions, 24 primitive gaussians, 8 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5491626840 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= 8 RedAO= T EigKep= 3.46D-01 NBF= 7 1 NBsUse= 8 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 Initial guess from the checkpoint file: "H:\3rd year Labs\emw15_BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992429 0.000000 0.000000 -0.122822 Ang= -14.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=874271. 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) = -26.2936681438 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0011 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 0.000287656 -0.000473412 0.000000000 2 1 -0.000230822 -0.000008080 0.000000000 3 1 -0.000172082 0.000305287 0.000000000 4 1 0.000115248 0.000176205 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473412 RMS 0.000209633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350427 RMS 0.000177532 Search for a local minimum. Step number 8 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 8 DE= -4.68D-07 DEPred=-9.53D-07 R= 4.91D-01 Trust test= 4.91D-01 RLast= 2.97D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22822 R2 0.00758 0.32706 R3 -0.05469 0.00247 0.29943 A1 0.00144 0.00224 -0.00543 0.16006 A2 0.00073 -0.00564 0.00173 -0.00010 0.16018 A3 -0.00217 0.00339 0.00370 0.00004 -0.00007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16003 D1 0.00000 0.00230 ITU= 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.15970 0.15986 0.19823 0.32694 Eigenvalues --- 0.33025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.35739732D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66308 0.33692 Iteration 1 RMS(Cart)= 0.00060762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21702 -0.00023 0.00012 -0.00140 -0.00127 2.21574 R2 2.21526 0.00035 0.00099 0.00012 0.00111 2.21637 R3 2.21696 -0.00021 -0.00004 -0.00090 -0.00094 2.21601 A1 2.09442 0.00000 0.00003 -0.00004 -0.00002 2.09440 A2 2.09442 -0.00001 -0.00002 -0.00002 -0.00004 2.09439 A3 2.09435 0.00001 -0.00001 0.00006 0.00005 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-4.408011D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1732 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1723 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1732 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.0012 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0016 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9972 -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 1.427669 -0.508478 -0.018642 2 1 0 2.600864 -0.508474 -0.018642 3 1 0 0.841511 0.506721 -0.018642 4 1 0 0.841063 -1.524452 -0.018642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.173194 0.000000 3 H 1.172267 2.031242 0.000000 4 H 1.173163 2.032021 2.031173 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 0.000110 0.000000 2 1 0 -1.025306 -0.570093 0.000000 3 1 0 0.018853 1.172226 0.000000 4 1 0 1.006453 -0.602685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 243.1477673 242.8874211 121.5087622 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.57448 -0.48248 -0.32135 -0.32122 Alpha virt. eigenvalues -- 0.02462 0.47055 0.51605 0.51657 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.683407 0.398263 0.398413 0.398267 2 H 0.398263 0.667639 -0.012677 -0.012661 3 H 0.398413 -0.012677 0.667467 -0.012680 4 H 0.398267 -0.012661 -0.012680 0.667637 Mulliken charges: 1 1 B 0.121650 2 H -0.040563 3 H -0.040524 4 H -0.040563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 31.8113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2980 YY= -8.2986 ZZ= -6.3683 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6430 YY= -0.6436 ZZ= 1.2867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0052 YYY= 0.1057 ZZZ= 0.0000 XYY= 0.0051 XXY= -0.1066 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7851 YYYY= -18.7767 ZZZZ= -5.4144 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.2598 XXZZ= -4.2075 YYZZ= -4.2055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.549162683982D+00 E-N=-7.550498301557D+01 KE= 2.626357646497D+01 Symmetry A' KE= 2.626357646497D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|STO-3G|B1H3|EMW15|15-May-20 18|0||# opt b3lyp/sto-3g geom=connectivity integral=grid=ultrafine||BH 3 optimisation||0,1|B,1.4276692003,-0.5084778049,-0.01864153|H,2.60086 35251,-0.5084743669,-0.01864153|H,0.8415108861,0.5067206403,-0.0186415 3|H,0.8410626085,-1.5244518385,-0.01864153||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-26.2936681|RMSD=1.051e-009|RMSF=2.096e-004|Dipole=-0.000 0528,0.0001004,0.|Quadrupole=-0.478182,-0.478439,0.9566209,0.000179,0. ,0.|PG=CS [SG(B1H3)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 13:58:13 2018.