Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. 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 25-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.ch k Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.75475 2.08197 0. H 2.29475 2.08197 0. H 0.41441 3.59414 0. H 0.34975 0.75695 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.3855 estimate D2E/DX2 ! ! A1 A(2,1,3) 102.6841 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.9961 estimate D2E/DX2 ! ! A3 A(3,1,4) 150.3198 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.754754 2.081967 0.000000 2 1 0 2.294754 2.081967 0.000000 3 1 0 0.414411 3.594140 0.000000 4 1 0 0.349754 0.756948 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.550000 2.412956 0.000000 4 H 1.385532 2.353444 2.837928 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 0.102050 0.000000 2 1 0 -0.353035 -1.396939 0.000000 3 1 0 1.549924 0.086673 0.000000 4 1 0 -1.196889 0.800016 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 192.4220497 124.1251576 75.4529394 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 5.9654089247 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= 8.45D-02 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) = -26.3725758782 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0336 ********************************************************************** 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 -- -6.80972 -0.48034 -0.35484 -0.29352 Alpha virt. eigenvalues -- -0.08729 0.01394 0.08999 0.17554 0.43233 Alpha virt. eigenvalues -- 0.43804 0.45740 0.72905 0.95674 1.00719 Alpha virt. eigenvalues -- 1.04362 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.014185 0.347298 0.343957 0.360417 2 H 0.347298 0.702199 -0.019223 -0.020962 3 H 0.343957 -0.019223 0.644709 -0.004714 4 H 0.360417 -0.020962 -0.004714 0.625361 Mulliken charges: 1 1 B -0.065857 2 H -0.009312 3 H 0.035271 4 H 0.039898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 44.7288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0254 Y= 0.5272 Z= 0.0000 Tot= 0.5278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4632 YY= -10.6250 ZZ= -8.3220 XY= -0.4366 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0068 YY= -1.1549 ZZ= 1.1481 XY= -0.4366 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1648 YYY= 0.2178 ZZZ= 0.0000 XYY= -0.3417 XXY= 0.3335 XXZ= 0.0000 XZZ= -0.1600 YZZ= 0.3561 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.8724 YYYY= -31.1716 ZZZZ= -9.3069 XXXY= -0.5448 XXXZ= 0.0000 YYYX= 0.5440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5220 XXZZ= -8.1890 YYZZ= -7.0442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1538 N-N= 5.965408924704D+00 E-N=-7.144714236422D+01 KE= 2.551505697804D+01 Symmetry A' KE= 2.551505697804D+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 0.065244907 0.015819625 0.000000000 2 1 -0.067787303 -0.001046906 0.000000000 3 1 0.000989593 -0.076344679 0.000000000 4 1 0.001552803 0.061571959 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.076344679 RMS 0.039503565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074698947 RMS 0.046346256 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 0.10358 R2 0.00000 0.10131 R3 0.00000 0.00000 0.14897 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 0.14897 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-7.76921611D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.10717100 RMS(Int)= 0.00179435 Iteration 2 RMS(Cart)= 0.00187737 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.51D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.06779 0.00000 -0.17602 -0.17602 2.73416 R2 2.92908 -0.07470 0.00000 -0.19642 -0.19642 2.73266 R3 2.61828 -0.05934 0.00000 -0.12322 -0.12322 2.49506 A1 1.79218 0.01644 0.00000 0.03256 0.03256 1.82473 A2 1.86743 0.01340 0.00000 0.02653 0.02653 1.89396 A3 2.62358 -0.02984 0.00000 -0.05908 -0.05908 2.56449 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.074699 0.000450 NO RMS Force 0.046346 0.000300 NO Maximum Displacement 0.189696 0.001800 NO RMS Displacement 0.107481 0.001200 NO Predicted change in Energy=-3.145872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.787191 2.092537 0.000000 2 1 0 2.234032 2.086378 0.000000 3 1 0 0.429880 3.493757 0.000000 4 1 0 0.362569 0.842351 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.446854 0.000000 3 H 1.446060 2.288161 0.000000 4 H 1.320329 2.247215 2.652260 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 0.085064 0.000000 2 1 0 -0.314041 -1.327298 0.000000 3 1 0 1.445167 0.135873 0.000000 4 1 0 -1.131127 0.766108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.6385130 142.2530709 85.0718970 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 6.3286651918 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= 7.60D-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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008286 Ang= -0.95 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) = -26.4071227560 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0294 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 0.060192401 0.020482771 0.000000000 2 1 -0.060189681 -0.000946463 0.000000000 3 1 0.000722698 -0.068951645 0.000000000 4 1 -0.000725418 0.049415337 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068951645 RMS 0.035194242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066992311 RMS 0.040560511 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= -3.45D-02 DEPred=-3.15D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08381 R2 -0.02256 0.07568 R3 -0.01129 -0.01400 0.15207 A1 0.00852 0.00935 0.00805 0.15739 A2 0.00639 0.00707 0.00564 -0.00209 0.15835 A3 -0.01491 -0.01642 -0.01369 0.00470 0.00374 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15156 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)= 0.13705038 RMS(Int)= 0.09641510 Iteration 2 RMS(Cart)= 0.09236237 RMS(Int)= 0.00028869 Iteration 3 RMS(Cart)= 0.00029402 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73416 -0.06019 -0.35204 0.00000 -0.35204 2.38212 R2 2.73266 -0.06699 -0.39284 0.00000 -0.39284 2.33982 R3 2.49506 -0.04656 -0.24643 0.00000 -0.24643 2.24863 A1 1.82473 0.01598 0.06511 0.00000 0.06511 1.88984 A2 1.89396 0.01269 0.05306 0.00000 0.05306 1.94702 A3 2.56449 -0.02867 -0.11817 0.00000 -0.11817 2.44632 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066992 0.000450 NO RMS Force 0.040561 0.000300 NO Maximum Displacement 0.378939 0.001800 NO RMS Displacement 0.216602 0.001200 NO Predicted change in Energy=-5.502086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.844463 2.112846 0.000000 2 1 0 2.104930 2.097334 0.000000 3 1 0 0.470590 3.293231 0.000000 4 1 0 0.393690 1.011612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260563 0.000000 3 H 1.238180 2.025151 0.000000 4 H 1.189922 2.026607 2.282915 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 0.055055 0.000000 2 1 0 -0.197471 -1.189944 0.000000 3 1 0 1.222019 0.254454 0.000000 4 1 0 -1.024548 0.660213 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 261.6541295 192.3045902 110.8411139 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 7.2136840321 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= 5.59D-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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.000000 0.000000 -0.034189 Ang= -3.92 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) = -26.4529180254 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0163 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 0.046303521 0.019859848 0.000000000 2 1 -0.021349152 -0.001534907 0.000000000 3 1 -0.010238851 -0.024388163 0.000000000 4 1 -0.014715519 0.006063222 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046303521 RMS 0.018141797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025285943 RMS 0.016166534 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 0.10526 R2 0.00573 0.11227 R3 0.00821 0.01362 0.16504 A1 0.00824 0.00888 0.00810 0.15738 A2 0.00564 0.00594 0.00531 -0.00210 0.15835 A3 -0.01388 -0.01482 -0.01341 0.00473 0.00376 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15152 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09893 0.10422 0.14129 0.15999 Eigenvalues --- 0.18538 RFO step: Lambda=-6.40053862D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.26048. Iteration 1 RMS(Cart)= 0.08432412 RMS(Int)= 0.00528821 Iteration 2 RMS(Cart)= 0.00496982 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.70D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38212 -0.02133 -0.09170 -0.05843 -0.15013 2.23198 R2 2.33982 -0.02016 -0.10233 -0.02376 -0.12609 2.21373 R3 2.24863 -0.00004 -0.06419 0.09220 0.02801 2.27663 A1 1.88984 0.01478 0.01696 0.08349 0.10045 1.99029 A2 1.94702 0.01050 0.01382 0.05688 0.07070 2.01772 A3 2.44632 -0.02529 -0.03078 -0.14037 -0.17115 2.27517 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025286 0.000450 NO RMS Force 0.016167 0.000300 NO Maximum Displacement 0.148127 0.001800 NO RMS Displacement 0.086143 0.001200 NO Predicted change in Energy=-7.789969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.907704 2.133972 0.000000 2 1 0 2.088488 2.106023 0.000000 3 1 0 0.456017 3.214846 0.000000 4 1 0 0.361464 1.060182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.181115 0.000000 3 H 1.171456 1.973435 0.000000 4 H 1.204742 2.019009 2.156738 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 0.023005 0.000000 2 1 0 0.106097 -1.153334 0.000000 3 1 0 1.022698 0.594318 0.000000 4 1 0 -1.128794 0.443989 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 266.1065374 215.0416771 118.9321593 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 7.4706242218 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= 5.02D-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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991693 0.000000 0.000000 -0.128629 Ang= -14.78 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) = -26.4598232369 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0119 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 0.009987559 -0.013481629 0.000000000 2 1 0.009288892 -0.001832478 0.000000000 3 1 -0.014109969 0.005958080 0.000000000 4 1 -0.005166482 0.009356027 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014109969 RMS 0.007745778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014625359 RMS 0.009023435 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= -6.91D-03 DEPred=-7.79D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.4853D-01 8.6744D-01 Trust test= 8.86D-01 RLast= 2.89D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16957 R2 0.07390 0.18390 R3 -0.00050 0.00359 0.16520 A1 0.01095 0.00867 0.00378 0.14224 A2 0.00479 0.00302 0.00283 -0.01218 0.15175 A3 -0.01574 -0.01169 -0.00661 0.02994 0.02043 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10964 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07848 0.10339 0.15994 0.16587 Eigenvalues --- 0.25461 RFO step: Lambda=-4.31114481D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06334. Iteration 1 RMS(Cart)= 0.08007426 RMS(Int)= 0.00396125 Iteration 2 RMS(Cart)= 0.00371768 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23198 0.00933 -0.00951 0.02573 0.01622 2.24821 R2 2.21373 0.01094 -0.00799 0.04614 0.03815 2.25188 R3 2.27663 -0.00600 0.00177 -0.04755 -0.04578 2.23085 A1 1.99029 0.00911 0.00636 0.09038 0.09674 2.08704 A2 2.01772 0.00551 0.00448 0.05826 0.06274 2.08046 A3 2.27517 -0.01463 -0.01084 -0.14864 -0.15948 2.11569 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014625 0.000450 NO RMS Force 0.009023 0.000300 NO Maximum Displacement 0.115690 0.001800 NO RMS Displacement 0.081074 0.001200 NO Predicted change in Energy=-2.315490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.946988 2.127510 0.000000 2 1 0 2.135982 2.086558 0.000000 3 1 0 0.394797 3.183494 0.000000 4 1 0 0.335906 1.117460 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189699 0.000000 3 H 1.191645 2.057910 0.000000 4 H 1.180518 2.044364 2.066873 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 0.003275 0.000000 2 1 0 -0.266314 -1.156234 0.000000 3 1 0 1.141723 0.344574 0.000000 4 1 0 -0.875409 0.795285 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.1971311 234.1834062 118.5760753 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 7.4576717647 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= 5.16D-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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988401 0.000000 0.000000 0.151869 Ang= 17.47 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) = -26.4621329249 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0121 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 0.003430068 0.004225301 0.000000000 2 1 0.002618043 0.000297932 0.000000000 3 1 -0.001382653 0.000578905 0.000000000 4 1 -0.004665458 -0.005102138 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102138 RMS 0.002686488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006780399 RMS 0.002901359 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 4 5 DE= -2.31D-03 DEPred=-2.32D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.4270D+00 6.1879D-01 Trust test= 9.97D-01 RLast= 2.06D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16909 R2 0.07191 0.18206 R3 0.00512 0.00251 0.19197 A1 0.00469 0.00608 -0.01229 0.14252 A2 0.00121 0.00103 -0.00458 -0.01434 0.14914 A3 -0.00590 -0.00711 0.01687 0.03182 0.02520 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10298 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06960 0.10332 0.15994 0.19595 Eigenvalues --- 0.24894 RFO step: Lambda=-3.69218719D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03970. Iteration 1 RMS(Cart)= 0.01965452 RMS(Int)= 0.00019980 Iteration 2 RMS(Cart)= 0.00021939 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.57D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24821 0.00261 0.00064 0.01246 0.01311 2.26131 R2 2.25188 0.00115 0.00151 -0.00267 -0.00116 2.25072 R3 2.23085 0.00678 -0.00182 0.04074 0.03893 2.26978 A1 2.08704 0.00043 0.00384 0.01048 0.01432 2.10136 A2 2.08046 0.00130 0.00249 0.01374 0.01623 2.09669 A3 2.11569 -0.00172 -0.00633 -0.02422 -0.03055 2.08514 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006780 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.033749 0.001800 NO RMS Displacement 0.019720 0.001200 NO Predicted change in Energy=-1.891571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.955762 2.131559 0.000000 2 1 0 2.151713 2.091108 0.000000 3 1 0 0.388152 3.178638 0.000000 4 1 0 0.318047 1.113718 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.196636 0.000000 3 H 1.191031 2.071924 0.000000 4 H 1.201117 2.077889 2.066110 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 -0.001827 0.000000 2 1 0 -0.943584 -0.737752 0.000000 3 1 0 1.107013 -0.441232 0.000000 4 1 0 -0.163429 1.188119 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1512933 232.0822151 116.8033372 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 7.4016652959 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= 5.29D-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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942207 0.000000 0.000000 0.335032 Ang= 39.15 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) = -26.4622311531 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0132 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 -0.000549455 -0.004120457 0.000000000 2 1 -0.001228982 0.000094857 0.000000000 3 1 -0.000279774 0.001674123 0.000000000 4 1 0.002058212 0.002351477 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004120457 RMS 0.001618799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003085448 RMS 0.001441922 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 4 5 6 DE= -9.82D-05 DEPred=-1.89D-04 R= 5.19D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 1.4270D+00 1.6677D-01 Trust test= 5.19D-01 RLast= 5.56D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17583 R2 0.06096 0.17886 R3 0.02329 -0.02341 0.24494 A1 0.01031 0.00228 -0.00317 0.14308 A2 0.00501 -0.00500 0.00302 -0.01409 0.14880 A3 -0.01532 0.00272 0.00016 0.03100 0.02529 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10370 D1 0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06858 0.11424 0.15970 0.23946 Eigenvalues --- 0.25324 RFO step: Lambda=-1.46582821D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.32330. Iteration 1 RMS(Cart)= 0.00726834 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.77D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26131 -0.00123 -0.00424 -0.00365 -0.00789 2.25342 R2 2.25072 0.00161 0.00038 0.00967 0.01005 2.26077 R3 2.26978 -0.00309 -0.01259 0.00147 -0.01112 2.25866 A1 2.10136 -0.00045 -0.00463 -0.00083 -0.00546 2.09589 A2 2.09669 -0.00033 -0.00525 0.00163 -0.00362 2.09307 A3 2.08514 0.00079 0.00988 -0.00080 0.00908 2.09422 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.011234 0.001800 NO RMS Displacement 0.007264 0.001200 NO Predicted change in Energy=-3.490041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.954302 2.128908 0.000000 2 1 0 2.146103 2.089314 0.000000 3 1 0 0.389277 3.183419 0.000000 4 1 0 0.323992 1.113382 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192459 0.000000 3 H 1.196347 2.069662 0.000000 4 H 1.195233 2.067011 2.071066 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 -0.000448 0.000000 2 1 0 -0.241103 -1.168278 0.000000 3 1 0 1.135048 0.377591 0.000000 4 1 0 -0.893945 0.792928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7663514 233.6901802 117.1135148 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 7.4113876360 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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938647 0.000000 0.000000 -0.344879 Ang= -40.35 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) = -26.4622599779 A.U. after 7 cycles NFock= 7 Conv=0.87D-09 -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 -0.001525940 0.000360150 0.000000000 2 1 0.000901104 0.000090923 0.000000000 3 1 0.000483039 -0.000842944 0.000000000 4 1 0.000141797 0.000391871 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525940 RMS 0.000605255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971144 RMS 0.000528290 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 4 5 6 7 DE= -2.88D-05 DEPred=-3.49D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.4270D+00 6.0912D-02 Trust test= 8.26D-01 RLast= 2.03D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21012 R2 0.01213 0.23553 R3 0.03401 -0.02518 0.20020 A1 0.00896 0.00801 -0.00942 0.14246 A2 0.00662 -0.01121 0.00532 -0.01274 0.14997 A3 -0.01558 0.00319 0.00410 0.03027 0.02277 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10696 D1 0.00000 0.00230 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07584 0.15566 0.16488 0.23597 Eigenvalues --- 0.25289 RFO step: Lambda=-8.96915806D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15458. Iteration 1 RMS(Cart)= 0.00227197 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.17D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25342 0.00090 0.00122 0.00403 0.00525 2.25867 R2 2.26077 -0.00097 -0.00155 -0.00320 -0.00476 2.25601 R3 2.25866 -0.00041 0.00172 -0.00529 -0.00357 2.25509 A1 2.09589 -0.00011 0.00084 -0.00205 -0.00120 2.09469 A2 2.09307 0.00016 0.00056 -0.00020 0.00036 2.09343 A3 2.09422 -0.00004 -0.00140 0.00224 0.00084 2.09506 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.003565 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-5.460046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.952836 2.128857 0.000000 2 1 0 2.147436 2.089796 0.000000 3 1 0 0.389716 3.181532 0.000000 4 1 0 0.323685 1.114838 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195238 0.000000 3 H 1.193830 2.069170 0.000000 4 H 1.193342 2.067997 2.067749 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 0.000295 0.000000 2 1 0 0.166098 -1.183345 0.000000 3 1 0 0.940686 0.735373 0.000000 4 1 0 -1.106784 0.446496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6394480 234.2417557 117.2202166 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 7.4147485250 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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985374 0.000000 0.000000 -0.170409 Ang= -19.62 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) = -26.4622633448 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000805271 0.000108350 0.000000000 2 1 -0.000412378 0.000067337 0.000000000 3 1 -0.000102486 0.000210254 0.000000000 4 1 -0.000290407 -0.000385941 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805271 RMS 0.000305885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481053 RMS 0.000258006 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 4 5 6 7 8 DE= -3.37D-06 DEPred=-5.46D-06 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 1.4270D+00 2.4234D-02 Trust test= 6.17D-01 RLast= 8.08D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24304 R2 -0.00709 0.24582 R3 -0.00732 -0.00293 0.24823 A1 0.01181 0.00644 -0.01422 0.13994 A2 0.00015 -0.00913 0.01318 -0.01013 0.14634 A3 -0.01197 0.00269 0.00104 0.03019 0.02380 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10601 D1 0.00000 0.00230 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.07715 0.14838 0.23380 0.25216 Eigenvalues --- 0.25788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.24151621D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68877 0.31123 Iteration 1 RMS(Cart)= 0.00072385 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25867 -0.00041 -0.00163 -0.00002 -0.00166 2.25701 R2 2.25601 0.00023 0.00148 -0.00053 0.00095 2.25696 R3 2.25509 0.00048 0.00111 0.00077 0.00188 2.25697 A1 2.09469 -0.00005 0.00037 -0.00025 0.00012 2.09481 A2 2.09343 0.00007 -0.00011 0.00061 0.00050 2.09393 A3 2.09506 -0.00003 -0.00026 -0.00036 -0.00062 2.09444 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-9.305326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.953405 2.128889 0.000000 2 1 0 2.147132 2.090007 0.000000 3 1 0 0.389788 3.181868 0.000000 4 1 0 0.323348 1.114259 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194361 0.000000 3 H 1.194331 2.068917 0.000000 4 H 1.194339 2.068399 2.068676 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 0.000067 0.000000 2 1 0 1.183540 -0.160341 0.000000 3 1 0 -0.453302 1.105031 0.000000 4 1 0 -0.730238 -0.945025 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4271522 234.2913938 117.1796267 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 7.4134602265 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\fv611\Desktop\Y3S-Inorganic\Tuesday\FV_BH3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797129 0.000000 0.000000 -0.603808 Ang= -74.29 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) = -26.4622642721 A.U. after 6 cycles NFock= 6 Conv=0.19D-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 0.000013238 -0.000037255 0.000000000 2 1 -0.000007342 0.000031607 0.000000000 3 1 0.000014894 0.000003748 0.000000000 4 1 -0.000020789 0.000001900 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037255 RMS 0.000016552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037628 RMS 0.000020022 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -9.27D-07 DEPred=-9.31D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.80D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24324 R2 -0.00729 0.24492 R3 -0.00486 -0.00087 0.24661 A1 0.00621 0.00928 -0.00433 0.13466 A2 0.00765 -0.01068 0.00291 -0.00290 0.13762 A3 -0.01386 0.00140 0.00142 0.02824 0.02527 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10649 D1 0.00000 0.00230 ITU= 0 1 1 1 1 1 0 1 Eigenvalues --- 0.00230 0.07788 0.13706 0.23615 0.24820 Eigenvalues --- 0.25425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.33768898D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11471 -0.08153 -0.03318 Iteration 1 RMS(Cart)= 0.00015603 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25701 -0.00001 -0.00002 -0.00002 -0.00004 2.25698 R2 2.25696 0.00000 -0.00005 0.00005 0.00001 2.25696 R3 2.25697 0.00001 0.00010 -0.00007 0.00003 2.25700 A1 2.09481 -0.00003 -0.00003 -0.00023 -0.00026 2.09455 A2 2.09393 0.00004 0.00007 0.00022 0.00029 2.09423 A3 2.09444 0.00000 -0.00004 0.00001 -0.00003 2.09441 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.722686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0239 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9735 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0026 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.953405 2.128889 0.000000 2 1 0 2.147132 2.090007 0.000000 3 1 0 0.389788 3.181868 0.000000 4 1 0 0.323348 1.114259 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194361 0.000000 3 H 1.194331 2.068917 0.000000 4 H 1.194339 2.068399 2.068676 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 0.000067 0.000000 2 1 0 1.183540 -0.160341 0.000000 3 1 0 -0.453302 1.105031 0.000000 4 1 0 -0.730238 -0.945025 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4271522 234.2913938 117.1796267 ********************************************************************** 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 -- -6.73048 -0.51765 -0.35685 -0.35677 Alpha virt. eigenvalues -- -0.07458 0.18854 0.18865 0.19192 0.40229 Alpha virt. eigenvalues -- 0.40233 0.46361 0.60780 1.09342 1.14253 Alpha virt. eigenvalues -- 1.14265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849375 0.401083 0.401093 0.401078 2 H 0.401083 0.628073 -0.023328 -0.023371 3 H 0.401093 -0.023328 0.628041 -0.023347 4 H 0.401078 -0.023371 -0.023347 0.628094 Mulliken charges: 1 1 B -0.052630 2 H 0.017543 3 H 0.017541 4 H 0.017546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3143 YY= -9.3140 ZZ= -7.2604 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6848 YY= -0.6844 ZZ= 1.3692 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0717 YYY= 0.0306 ZZZ= 0.0000 XYY= -0.0718 XXY= -0.0306 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5448 YYYY= -23.5455 ZZZZ= -7.4125 XXXY= 0.0007 XXXZ= 0.0000 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8483 XXZZ= -5.3470 YYZZ= -5.3472 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 7.413460226506D+00 E-N=-7.496450157841D+01 KE= 2.612416892840D+01 Symmetry A' KE= 2.612416892840D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|3-21G|B1H3|FV611|25-Feb-201 4|0||# opt b3lyp/3-21g geom=connectivity||BH3 Optimisation||0,1|B,0.95 34047044,2.1288891137,0.|H,2.1471324709,2.0900073025,0.|H,0.3897879456 ,3.1818675836,0.|H,0.323348409,1.1142587201,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=-26.4622643|RMSD=1.876e-009|RMSF=1.655e-005|Dipole=-0 .0000139,0.0000831,0.|Quadrupole=-0.5090382,-0.5089139,1.0179521,-0.00 03613,0.,0.|PG=CS [SG(B1H3)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 25 12:48:41 2014.