Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5380. 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 01-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_OPT_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0.00125 H 0. 1.32502 0.76625 H 0. 0. -1.53875 H 0. -1.32502 0.76625 Add virtual bond connecting atoms H2 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H4 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H3 and B1 Dist= 2.91D+00. 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) 1.53 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.001250 2 1 0 0.000000 1.325019 0.766250 3 1 0 0.000000 0.000000 -1.538750 4 1 0 0.000000 -1.325019 0.766250 --------------------------------------------------------------------- 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 1.530000 2.650038 2.658703 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.001250 2 1 0 0.000000 1.325019 0.766250 3 1 0 0.000000 0.000000 -1.538750 4 1 0 0.000000 -1.325019 0.766250 --------------------------------------------------------------------- Rotational constants (GHZ): 142.8097456 141.5722864 71.0941618 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7745405106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 5.87D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=994387. 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) = -26.5198537726 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0351 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.86500 -0.46722 -0.32054 -0.31950 Alpha virt. eigenvalues -- -0.08081 0.02286 0.09163 0.09313 0.41528 Alpha virt. eigenvalues -- 0.42448 0.42555 0.53997 0.78263 0.81100 Alpha virt. eigenvalues -- 0.81106 1.20462 1.20611 1.33617 1.34187 Alpha virt. eigenvalues -- 1.34550 2.02412 2.11599 2.13236 2.13503 Alpha virt. eigenvalues -- 2.20428 2.20667 2.47385 2.65833 2.66549 Alpha virt. eigenvalues -- 3.46757 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.815002 0.346723 0.345692 0.346723 2 H 0.346723 0.729970 -0.014161 -0.014376 3 H 0.345692 -0.014161 0.732180 -0.014161 4 H 0.346723 -0.014376 -0.014161 0.729970 Mulliken charges: 1 1 B 0.145860 2 H -0.048156 3 H -0.049549 4 H -0.048156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.0096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0154 Tot= 0.0154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0674 YY= -9.9621 ZZ= -9.9760 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2678 YY= -0.6269 ZZ= -0.6409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5180 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0174 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5757 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.5441 YYYY= -34.4084 ZZZZ= -34.6860 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7604 XXZZ= -7.8142 YYZZ= -11.5222 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.774540510645D+00 E-N=-7.139629120009D+01 KE= 2.562122136733D+01 Symmetry A1 KE= 2.443125623190D+01 Symmetry A2 KE= 4.606201478199D-35 Symmetry B1 KE= 3.396251921053D-33 Symmetry B2 KE= 1.189965135422D+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 0.000000000 0.000000000 -0.000470995 2 1 0.000000000 -0.065276886 -0.037749556 3 1 0.000000000 0.000000000 0.075970107 4 1 0.000000000 0.065276886 -0.037749556 ------------------------------------------------------------------- Cartesian Forces: Max 0.075970107 RMS 0.037797576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075970107 RMS 0.049488338 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 0.10591 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10358 0.10591 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.85311244D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.11338805 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07541 0.00000 -0.17207 -0.17207 2.71921 R2 2.91018 -0.07597 0.00000 -0.17546 -0.17546 2.73472 R3 2.89128 -0.07541 0.00000 -0.17207 -0.17207 2.71921 A1 2.09440 -0.00005 0.00000 -0.00009 -0.00009 2.09430 A2 2.09440 0.00010 0.00000 0.00018 0.00018 2.09458 A3 2.09440 -0.00005 0.00000 -0.00009 -0.00009 2.09430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.075970 0.000450 NO RMS Force 0.049488 0.000300 NO Maximum Displacement 0.174718 0.001800 NO RMS Displacement 0.113388 0.001200 NO Predicted change in Energy=-3.454964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000859 2 1 0 0.000000 1.246230 0.720217 3 1 0 0.000000 0.000000 -1.446293 4 1 0 0.000000 -1.246230 0.720217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.438946 0.000000 3 H 1.447152 2.499371 0.000000 4 H 1.438946 2.492460 2.499371 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.001055 2 1 0 0.000000 1.246230 0.720412 3 1 0 0.000000 0.000000 -1.446098 4 1 0 0.000000 -1.246230 0.720412 --------------------------------------------------------------------- Rotational constants (GHZ): 161.4379828 160.2504865 80.4210214 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1416338507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 5.72D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994387. 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) = -26.5572752766 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0312 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.000862295 2 1 0.000000000 -0.058150692 -0.033621151 3 1 0.000000000 0.000000000 0.068104598 4 1 0.000000000 0.058150692 -0.033621151 ------------------------------------------------------------------- Cartesian Forces: Max 0.068104598 RMS 0.033742591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068104598 RMS 0.044178231 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.74D-02 DEPred=-3.45D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08690 R2 -0.01964 0.08334 R3 -0.01901 -0.01964 0.08690 A1 -0.00001 -0.00001 -0.00001 0.16000 A2 0.00002 0.00002 0.00002 0.00000 0.16000 A3 -0.00001 -0.00001 -0.00001 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093091 RMS(Int)= 0.09586108 Iteration 2 RMS(Cart)= 0.09585224 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71921 -0.06717 -0.34414 0.00000 -0.34414 2.37508 R2 2.73472 -0.06810 -0.35091 0.00000 -0.35091 2.38381 R3 2.71921 -0.06717 -0.34414 0.00000 -0.34414 2.37508 A1 2.09430 -0.00004 -0.00018 0.00000 -0.00018 2.09412 A2 2.09458 0.00009 0.00037 0.00000 0.00037 2.09495 A3 2.09430 -0.00004 -0.00018 0.00000 -0.00018 2.09412 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.068105 0.000450 NO RMS Force 0.044178 0.000300 NO Maximum Displacement 0.349396 0.001800 NO RMS Displacement 0.226776 0.001200 NO Predicted change in Energy=-6.170200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000056 2 1 0 0.000000 1.088626 0.628173 3 1 0 0.000000 0.000000 -1.261401 4 1 0 0.000000 -1.088626 0.628173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.256837 0.000000 3 H 1.261457 2.180733 0.000000 4 H 1.256837 2.177253 2.180733 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000653 2 1 0 0.000000 1.088626 0.628770 3 1 0 0.000000 0.000000 -1.260804 4 1 0 0.000000 -1.088626 0.628770 --------------------------------------------------------------------- Rotational constants (GHZ): 211.5652205 210.6659991 105.5573261 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.0362431095 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.91D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994387. 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) = -26.6099661114 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0182 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.001515840 2 1 0.000000000 -0.023035560 -0.013309777 3 1 0.000000000 0.000000000 0.028135393 4 1 0.000000000 0.023035560 -0.013309777 ------------------------------------------------------------------- Cartesian Forces: Max 0.028135393 RMS 0.013569182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028135393 RMS 0.017756991 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11003 R2 0.00365 0.10675 R3 0.00413 0.00365 0.11003 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10410 0.10591 0.11680 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.47329840D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.37355. Iteration 1 RMS(Cart)= 0.08484477 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37508 -0.02660 -0.12855 0.00480 -0.12375 2.25133 R2 2.38381 -0.02814 -0.13109 -0.00975 -0.14083 2.24297 R3 2.37508 -0.02660 -0.12855 0.00480 -0.12375 2.25133 A1 2.09412 -0.00001 -0.00007 0.00003 -0.00004 2.09408 A2 2.09495 0.00003 0.00014 -0.00006 0.00008 2.09503 A3 2.09412 -0.00001 -0.00007 0.00003 -0.00004 2.09408 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028135 0.000450 NO RMS Force 0.017757 0.000300 NO Maximum Displacement 0.136585 0.001800 NO RMS Displacement 0.084845 0.001200 NO Predicted change in Energy=-7.612994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.002193 2 1 0 0.000000 1.031928 0.593158 3 1 0 0.000000 0.000000 -1.189123 4 1 0 0.000000 -1.031928 0.593158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191351 0.000000 3 H 1.186931 2.059466 0.000000 4 H 1.191351 2.063855 2.059466 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000471 2 1 0 0.000000 1.031928 0.594879 3 1 0 0.000000 0.000000 -1.187402 4 1 0 0.000000 -1.031928 0.594879 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7937596 235.4526852 118.0606591 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4413090452 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.18D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994387. 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) = -26.6153094598 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.001981236 2 1 0.000000000 0.000375673 0.000312437 3 1 0.000000000 0.000000000 -0.002606110 4 1 0.000000000 -0.000375673 0.000312437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606110 RMS 0.000965859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606110 RMS 0.001019718 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.34D-03 DEPred=-7.61D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7392D-01 Trust test= 7.02D-01 RLast= 2.25D-01 DXMaxT set to 6.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14000 R2 0.03935 0.14912 R3 0.03409 0.03935 0.14000 A1 0.00017 0.00019 0.00017 0.16000 A2 -0.00034 -0.00038 -0.00034 0.00000 0.16000 A3 0.00017 0.00019 0.00017 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10457 0.10591 0.15999 0.16000 Eigenvalues --- 0.21865 RFO step: Lambda=-2.47928121D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03773. Iteration 1 RMS(Cart)= 0.00571453 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25133 0.00048 0.00467 -0.00680 -0.00213 2.24920 R2 2.24297 0.00261 0.00531 0.01197 0.01729 2.26026 R3 2.25133 0.00048 0.00467 -0.00680 -0.00213 2.24920 A1 2.09408 0.00006 0.00000 0.00037 0.00037 2.09445 A2 2.09503 -0.00012 0.00000 -0.00074 -0.00074 2.09428 A3 2.09408 0.00006 0.00000 0.00037 0.00037 2.09445 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002606 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.012795 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-2.289362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000184 2 1 0 0.000000 1.030731 0.595355 3 1 0 0.000000 0.000000 -1.195894 4 1 0 0.000000 -1.030731 0.595355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190225 0.000000 3 H 1.196077 2.066634 0.000000 4 H 1.190225 2.061461 2.066634 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(B1H1),SGV(H2)] New FWG=C02V [C2(H1B1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000717 2 1 0 0.000000 1.030731 0.595888 3 1 0 0.000000 0.000000 -1.195361 4 1 0 0.000000 -1.030731 0.595888 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9997923 234.4281784 117.6056801 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4269792688 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.18D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=994387. 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) = -26.6153134657 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.002623029 2 1 0.000000000 0.000897496 0.000438012 3 1 0.000000000 0.000000000 0.001747004 4 1 0.000000000 -0.000897496 0.000438012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623029 RMS 0.000996954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747004 RMS 0.000849652 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.01D-06 DEPred=-2.29D-05 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.76D-02 DXMaxT set to 6.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14646 R2 -0.00661 0.24984 R3 0.04056 -0.00661 0.14646 A1 -0.00111 0.00288 -0.00111 0.16007 A2 0.00223 -0.00577 0.00223 -0.00015 0.16029 A3 -0.00111 0.00288 -0.00111 0.00007 -0.00015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16007 D1 0.00000 0.00230 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10591 0.15951 0.16000 0.18596 Eigenvalues --- 0.25183 RFO step: Lambda=-6.53683575D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.45022. Iteration 1 RMS(Cart)= 0.00307322 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.10D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24920 0.00100 0.00096 0.00414 0.00510 2.25430 R2 2.26026 -0.00175 -0.00778 0.00097 -0.00681 2.25345 R3 2.24920 0.00100 0.00096 0.00414 0.00510 2.25430 A1 2.09445 -0.00005 -0.00017 0.00003 -0.00013 2.09432 A2 2.09428 0.00010 0.00034 -0.00007 0.00027 2.09455 A3 2.09445 -0.00005 -0.00017 0.00003 -0.00013 2.09432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.003073 0.001200 NO Predicted change in Energy=-1.095038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.001322 2 1 0 0.000000 1.033147 0.595059 3 1 0 0.000000 0.000000 -1.193796 4 1 0 0.000000 -1.033147 0.595059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192922 0.000000 3 H 1.192475 2.065768 0.000000 4 H 1.192922 2.066294 2.065768 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000036 2 1 0 0.000000 1.033147 0.596345 3 1 0 0.000000 0.000000 -1.192510 4 1 0 0.000000 -1.033147 0.596345 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0568088 234.8972857 117.4885101 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4232249925 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 5 8 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=994387. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153233030 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000189602 2 1 0.000000000 -0.000253542 -0.000130776 3 1 0.000000000 0.000000000 0.000071950 4 1 0.000000000 0.000253542 -0.000130776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253542 RMS 0.000130351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284963 RMS 0.000155012 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.84D-06 DEPred=-1.10D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 1.1334D+00 2.9762D-02 Trust test= 8.98D-01 RLast= 9.92D-03 DXMaxT set to 6.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17954 R2 0.00160 0.24808 R3 0.07363 0.00160 0.17954 A1 -0.00210 0.00282 -0.00210 0.16009 A2 0.00420 -0.00564 0.00420 -0.00017 0.16034 A3 -0.00210 0.00282 -0.00210 0.00009 -0.00017 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16009 D1 0.00000 0.00230 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00230 0.10591 0.15938 0.16000 0.24812 Eigenvalues --- 0.25426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.32287889D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90116 0.09884 Iteration 1 RMS(Cart)= 0.00059643 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25430 -0.00028 -0.00050 -0.00062 -0.00112 2.25317 R2 2.25345 -0.00007 0.00067 -0.00095 -0.00028 2.25317 R3 2.25430 -0.00028 -0.00050 -0.00062 -0.00112 2.25317 A1 2.09432 0.00001 0.00001 0.00003 0.00004 2.09436 A2 2.09455 -0.00002 -0.00003 -0.00005 -0.00008 2.09447 A3 2.09432 0.00001 0.00001 0.00003 0.00004 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-3.308876D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1929 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1925 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1929 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 119.9956 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0089 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9956 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.001322 2 1 0 0.000000 1.033147 0.595059 3 1 0 0.000000 0.000000 -1.193796 4 1 0 0.000000 -1.033147 0.595059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192922 0.000000 3 H 1.192475 2.065768 0.000000 4 H 1.192922 2.066294 2.065768 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000036 2 1 0 0.000000 1.033147 0.596345 3 1 0 0.000000 0.000000 -1.192510 4 1 0 0.000000 -1.033147 0.596345 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0568088 234.8972857 117.4885101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77154 -0.51247 -0.35076 -0.35073 Alpha virt. eigenvalues -- -0.06607 0.16819 0.17916 0.17920 0.38118 Alpha virt. eigenvalues -- 0.38124 0.44410 0.47396 0.90305 0.90313 Alpha virt. eigenvalues -- 0.91270 1.17085 1.17086 1.57566 1.61993 Alpha virt. eigenvalues -- 1.62038 2.00619 2.21169 2.39179 2.39200 Alpha virt. eigenvalues -- 2.55121 2.55153 3.00085 3.24362 3.24411 Alpha virt. eigenvalues -- 3.46305 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673162 0.410722 0.410767 0.410722 2 H 0.410722 0.671648 -0.025415 -0.025391 3 H 0.410767 -0.025415 0.671564 -0.025415 4 H 0.410722 -0.025391 -0.025415 0.671648 Mulliken charges: 1 1 B 0.094628 2 H -0.031564 3 H -0.031500 4 H -0.031564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9790 YY= -9.0186 ZZ= -9.0185 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3597 YY= -0.6799 ZZ= -0.6798 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1157 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1133 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6251 YYYY= -22.5537 ZZZZ= -22.5436 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0947 XXZZ= -5.0927 YYZZ= -7.5161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423224992458D+00 E-N=-7.541809960493D+01 KE= 2.631657285990D+01 Symmetry A1 KE= 2.486069282248D+01 Symmetry A2 KE= 4.523123975638D-35 Symmetry B1 KE= 4.138382729320D-33 Symmetry B2 KE= 1.455880037413D+00 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d,p)|B1H3|YF1716|01-M ay-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|B,0.,0.,-0.0013217604|H,0.,1.033146787 ,0.5950590529|H,0.,0.,-1.1937963454|H,0.,-1.033146787,0.5950590529||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-26.6153233|RMSD=5.137e-009|RMSF= 1.304e-004|Dipole=0.,0.,-0.0001998|Quadrupole=1.0109022,-0.50548,-0.50 54222,0.,0.,0.|PG=C02V [C2(B1H1),SGV(H2)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 15:13:55 2018.