Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4320. 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 02-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=grid=ul trafine ---------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00217 0. H -0.765 1.32718 0. H -0.775 -1.34017 0. H 1.54 0.00217 0. Add virtual bond connecting atoms H2 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H4 and B1 Dist= 2.91D+00. Add virtual bond connecting atoms H3 and B1 Dist= 2.93D+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) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 -0.775000 -1.340174 0.000000 4 1 0 1.540000 0.002165 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.550000 2.667377 0.000000 4 H 1.540000 2.658703 2.676023 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 -0.775000 -1.340174 0.000000 4 1 0 1.540000 0.002165 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224520 139.9085990 70.4788004 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496407116 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.18D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.5169826843 A.U. after 10 cycles NFock= 10 Conv=0.14D-09 -V/T= 2.0353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.86646 -0.46652 -0.32037 -0.31859 Alpha virt. eigenvalues -- -0.08111 0.02023 0.08937 0.09200 0.41476 Alpha virt. eigenvalues -- 0.42477 0.42662 0.54083 0.78193 0.81057 Alpha virt. eigenvalues -- 0.81064 1.20497 1.20754 1.33031 1.33649 Alpha virt. eigenvalues -- 1.34454 2.02431 2.11477 2.12818 2.13284 Alpha virt. eigenvalues -- 2.19987 2.20394 2.46764 2.64726 2.65980 Alpha virt. eigenvalues -- 3.46256 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.818437 0.346048 0.343987 0.345025 2 H 0.346048 0.729698 -0.014043 -0.014256 3 H 0.343987 -0.014043 0.734111 -0.013834 4 H 0.345025 -0.014256 -0.013834 0.731899 Mulliken charges: 1 1 B 0.146502 2 H -0.047447 3 H -0.050221 4 H -0.048834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0267 Z= 0.0000 Tot= 0.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9843 YY= -9.9844 ZZ= -8.0863 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6326 YY= -0.6327 ZZ= 1.2653 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5722 YYY= 0.0749 ZZZ= 0.0000 XYY= -0.5718 XXY= 0.0250 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0301 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8088 YYYY= -34.8096 ZZZZ= -8.5781 XXXY= -0.1292 XXXZ= 0.0000 YYYX= -0.1122 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6031 XXZZ= -7.8452 YYZZ= -7.8453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0468 N-N= 5.749640711564D+00 E-N=-7.133525053915D+01 KE= 2.561301544166D+01 Symmetry A' KE= 2.561301544166D+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 0.000027026 -0.000777041 0.000000000 2 1 0.037662016 -0.065339709 0.000000000 3 1 0.038291742 0.066221272 0.000000000 4 1 -0.075980783 -0.000104522 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075980783 RMS 0.037983455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076495175 RMS 0.049731191 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 0.10131 R3 0.00000 0.00000 0.10358 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.96189472D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.11338571 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07542 0.00000 -0.16988 -0.16988 2.72140 R2 2.92907 -0.07650 0.00000 -0.17645 -0.17645 2.75262 R3 2.91018 -0.07598 0.00000 -0.17322 -0.17322 2.73696 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00015 0.00000 0.00027 0.00027 2.09467 A3 2.09440 -0.00015 0.00000 -0.00027 -0.00027 2.09413 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076495 0.000450 NO RMS Force 0.049731 0.000300 NO Maximum Displacement 0.173203 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.481175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000007 0.001509 0.000000 2 1 0 -0.720158 1.248609 0.000000 3 1 0 -0.728194 -1.260028 0.000000 4 1 0 1.448345 0.001250 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440102 0.000000 3 H 1.456624 2.508650 0.000000 4 H 1.448338 2.501661 2.515581 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 0.001837 0.000000 2 1 0 -0.722556 1.247553 0.000000 3 1 0 -0.725780 -1.261095 0.000000 4 1 0 1.448336 0.004357 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3887745 158.3466473 79.6805845 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134152435 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.09D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000959 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.5546974758 A.U. after 9 cycles NFock= 9 Conv=0.32D-09 -V/T= 2.0316 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 0.000024937 -0.001448508 0.000000000 2 1 0.033639112 -0.058348918 0.000000000 3 1 0.034617448 0.059879402 0.000000000 4 1 -0.068281497 -0.000081976 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068281497 RMS 0.034137668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069165804 RMS 0.044693378 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= -3.77D-02 DEPred=-3.48D-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 0.08744 R2 -0.01973 0.08046 R3 -0.01910 -0.02030 0.08386 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00004 0.00004 0.00004 0.00000 0.16000 A3 -0.00004 -0.00004 -0.00004 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)= 0.13093125 RMS(Int)= 0.09588500 Iteration 2 RMS(Cart)= 0.09585988 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.12D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72140 -0.06735 -0.33976 0.00000 -0.33976 2.38164 R2 2.75262 -0.06917 -0.35291 0.00000 -0.35291 2.39971 R3 2.73696 -0.06828 -0.34643 0.00000 -0.34643 2.39053 A1 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09439 A2 2.09467 0.00013 0.00054 0.00000 0.00054 2.09521 A3 2.09413 -0.00013 -0.00053 0.00000 -0.00053 2.09360 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069166 0.000450 NO RMS Force 0.044693 0.000300 NO Maximum Displacement 0.346406 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.295344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000021 0.000161 0.000000 2 1 0 -0.630431 1.091446 0.000000 3 1 0 -0.634626 -1.099748 0.000000 4 1 0 1.265035 -0.000518 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260307 0.000000 3 H 1.269873 2.191199 0.000000 4 H 1.265014 2.187505 2.194770 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 0.001163 0.000000 2 1 0 -0.640364 1.086662 0.000000 3 1 0 -0.624604 -1.104480 0.000000 4 1 0 1.264968 0.012004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6901017 208.0904029 104.4435948 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990864030 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.93D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003594 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.6088850244 A.U. after 10 cycles NFock= 10 Conv=0.14D-09 -V/T= 2.0189 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 -0.000002579 -0.002630514 0.000000000 2 1 0.013915463 -0.024124942 0.000000000 3 1 0.015470112 0.026776213 0.000000000 4 1 -0.029382996 -0.000020756 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382996 RMS 0.014725894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030923933 RMS 0.019255076 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 0.10980 R2 0.00288 0.10322 R3 0.00340 0.00241 0.10649 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 0.10176 0.10445 0.11330 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.59137828D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41220. Iteration 1 RMS(Cart)= 0.09386876 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38164 -0.02785 -0.14005 0.01455 -0.12550 2.25614 R2 2.39971 -0.03092 -0.14547 -0.01522 -0.16069 2.23903 R3 2.39053 -0.02938 -0.14280 0.00018 -0.14262 2.24791 A1 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A2 2.09521 0.00004 0.00022 -0.00007 0.00015 2.09535 A3 2.09360 -0.00004 -0.00022 0.00008 -0.00014 2.09345 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030924 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.142729 0.001800 NO RMS Displacement 0.093869 0.001200 NO Predicted change in Energy=-9.200229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000039 -0.003843 0.000000 2 1 0 -0.597324 1.029909 0.000000 3 1 0 -0.592143 -1.030129 0.000000 4 1 0 1.189506 -0.004597 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193898 0.000000 3 H 1.184842 2.060044 0.000000 4 H 1.189545 2.064694 2.055721 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 -0.000839 0.000000 2 1 0 -0.621253 1.018689 0.000000 3 1 0 -0.567986 -1.040667 0.000000 4 1 0 1.189239 0.026175 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.4928680 235.1155458 118.1491138 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4441636887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.58D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007119 Ang= -0.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.6152933399 A.U. after 9 cycles NFock= 9 Conv=0.17D-09 -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 0.000104045 0.003512807 0.000000000 2 1 0.000434120 -0.000578311 0.000000000 3 1 -0.001885409 -0.003102689 0.000000000 4 1 0.001347244 0.000168194 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512807 RMS 0.001524750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629687 RMS 0.001491742 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= -6.41D-03 DEPred=-9.20D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4644D-01 Trust test= 6.97D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13359 R2 0.03630 0.14945 R3 0.03179 0.04196 0.14022 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00043 -0.00055 -0.00049 0.00000 0.16000 A3 0.00042 0.00054 0.00048 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 0.10254 0.10524 0.15998 0.16000 Eigenvalues --- 0.21551 RFO step: Lambda=-7.66934753D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04326. Iteration 1 RMS(Cart)= 0.00926799 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.39D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 -0.00072 0.00543 -0.02009 -0.01466 2.24148 R2 2.23903 0.00363 0.00695 0.01796 0.02491 2.26394 R3 2.24791 0.00135 0.00617 -0.00248 0.00369 2.25161 A1 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A2 2.09535 -0.00019 -0.00001 -0.00113 -0.00114 2.09421 A3 2.09345 0.00019 0.00001 0.00111 0.00112 2.09457 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003630 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.013233 0.001800 NO RMS Displacement 0.009269 0.001200 NO Predicted change in Energy=-5.556064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000145 0.000355 0.000000 2 1 0 -0.592861 1.027619 0.000000 3 1 0 -0.598927 -1.037131 0.000000 4 1 0 1.191644 0.000497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186139 0.000000 3 H 1.198026 2.064759 0.000000 4 H 1.191499 2.058989 2.069497 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 0.001262 0.000000 2 1 0 -0.650980 0.992802 0.000000 3 1 0 -0.538547 -1.068893 0.000000 4 1 0 1.189527 0.069780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7160602 233.9452803 117.6612572 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4288477217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000000 0.000000 -0.017035 Ang= -1.95 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6152917689 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0112 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 -0.000220194 -0.004640760 0.000000000 2 1 -0.001548786 0.002527001 0.000000000 3 1 0.001374268 0.002254575 0.000000000 4 1 0.000394712 -0.000140816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640760 RMS 0.001768167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962836 RMS 0.001509607 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.57D-06 DEPred=-5.56D-05 R=-2.83D-02 Trust test=-2.83D-02 RLast= 2.92D-02 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18814 R2 -0.04046 0.22243 R3 0.02556 0.03363 0.13259 A1 -0.00021 0.00032 0.00003 0.16000 A2 0.00391 -0.00464 0.00000 -0.00002 0.16023 A3 -0.00370 0.00433 -0.00003 0.00002 -0.00022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16020 D1 0.00000 0.00230 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50895. Iteration 1 RMS(Cart)= 0.00471748 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.76D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24148 0.00296 0.00746 0.00000 0.00746 2.24894 R2 2.26394 -0.00264 -0.01268 0.00000 -0.01268 2.25126 R3 2.25161 0.00039 -0.00188 0.00000 -0.00188 2.24973 A1 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 A2 2.09421 0.00016 0.00058 0.00000 0.00058 2.09479 A3 2.09457 -0.00015 -0.00057 0.00000 -0.00057 2.09400 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002963 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.006734 0.001800 NO RMS Displacement 0.004717 0.001200 NO Predicted change in Energy=-2.567334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000051 -0.001781 0.000000 2 1 0 -0.595132 1.028785 0.000000 3 1 0 -0.595474 -1.033568 0.000000 4 1 0 1.190555 -0.002095 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190088 0.000000 3 H 1.191316 2.062353 0.000000 4 H 1.190505 2.061891 2.062483 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 0.000193 0.000000 2 1 0 -0.725209 0.943794 0.000000 3 1 0 -0.455053 -1.100788 0.000000 4 1 0 1.180261 0.156027 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9033142 235.7389620 117.9105547 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4365474172 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.59D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998537 0.000000 0.000000 -0.054070 Ang= -6.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 0.000000 0.000000 -0.037051 Ang= -4.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153193391 A.U. after 5 cycles NFock= 5 Conv=0.52D-09 -V/T= 2.0111 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 -0.000089895 -0.000520054 0.000000000 2 1 -0.000530131 0.000931102 0.000000000 3 1 -0.000258406 -0.000427476 0.000000000 4 1 0.000878432 0.000016428 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931102 RMS 0.000451659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071422 RMS 0.000556738 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20256 R2 -0.03251 0.23038 R3 0.03884 0.03997 0.14291 A1 -0.00023 0.00024 -0.00002 0.16000 A2 0.00347 -0.00485 -0.00021 -0.00001 0.16020 A3 -0.00324 0.00461 0.00022 0.00001 -0.00019 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16017 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10368 0.15964 0.16000 0.21835 Eigenvalues --- 0.25456 RFO step: Lambda=-9.94973686D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00250161 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.63D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24894 0.00107 0.00000 0.00482 0.00482 2.25376 R2 2.25126 0.00050 0.00000 0.00210 0.00210 2.25336 R3 2.24973 0.00088 0.00000 0.00425 0.00425 2.25398 A1 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A2 2.09479 -0.00002 0.00000 -0.00014 -0.00014 2.09465 A3 2.09400 0.00002 0.00000 0.00016 0.00016 2.09416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.004057 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-4.974870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000050 -0.002137 0.000000 2 1 0 -0.596463 1.030663 0.000000 3 1 0 -0.596189 -1.034854 0.000000 4 1 0 1.192702 -0.002332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192637 0.000000 3 H 1.192429 2.065517 0.000000 4 H 1.192753 2.065960 2.065487 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.605984 1.027242 0.000000 3 1 0 -1.192376 0.011239 0.000000 4 1 0 0.586393 -1.038625 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122774 234.9730282 117.5213161 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242611144 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\WFong_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.828650 0.000000 0.000000 0.559767 Ang= 68.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153234989 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -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 0.000097589 0.000059026 0.000000000 2 1 0.000087710 -0.000124465 0.000000000 3 1 0.000017770 0.000044698 0.000000000 4 1 -0.000203068 0.000020742 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203068 RMS 0.000081738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203072 RMS 0.000098290 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -4.16D-06 DEPred=-4.97D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 6.2768D-01 2.0286D-02 Trust test= 8.36D-01 RLast= 6.76D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21658 R2 -0.02800 0.22581 R3 0.05657 0.04850 0.16655 A1 -0.00068 -0.00012 -0.00052 0.16000 A2 0.00569 -0.00246 0.00217 -0.00002 0.16006 A3 -0.00501 0.00258 -0.00165 0.00001 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16003 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15924 0.16000 0.25021 Eigenvalues --- 0.25555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.37671892D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85507 0.14493 Iteration 1 RMS(Cart)= 0.00041477 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25376 -0.00015 -0.00070 0.00028 -0.00042 2.25334 R2 2.25336 -0.00005 -0.00030 0.00027 -0.00004 2.25333 R3 2.25398 -0.00020 -0.00062 -0.00045 -0.00106 2.25291 A1 2.09438 0.00001 0.00000 0.00002 0.00003 2.09440 A2 2.09465 -0.00003 0.00002 -0.00015 -0.00013 2.09452 A3 2.09416 0.00002 -0.00002 0.00013 0.00011 2.09426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.436077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1926 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1928 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0146 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9864 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000050 -0.002137 0.000000 2 1 0 -0.596463 1.030663 0.000000 3 1 0 -0.596189 -1.034854 0.000000 4 1 0 1.192702 -0.002332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192637 0.000000 3 H 1.192429 2.065517 0.000000 4 H 1.192753 2.065960 2.065487 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.605984 1.027242 0.000000 3 1 0 -1.192376 0.011239 0.000000 4 1 0 0.586393 -1.038625 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122774 234.9730282 117.5213161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410764 0.410782 0.410750 2 H 0.410764 0.671584 -0.025418 -0.025396 3 H 0.410782 -0.025418 0.671570 -0.025424 4 H 0.410750 -0.025396 -0.025424 0.671623 Mulliken charges: 1 1 B 0.094597 2 H -0.031534 3 H -0.031510 4 H -0.031554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9784 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1147 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.1134 XXY= 0.0034 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.424261114351D+00 E-N=-7.542057874310D+01 KE= 2.631707524900D+01 Symmetry A' KE= 2.631707524900D+01 Symmetry A" KE= 2.197149872222D-65 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d,p)|B1H3|WF710|02-Ma r-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integr al=grid=ultrafine||BH3 optimisation||0,1|B,-0.0000501614,-0.0021366695 ,0.|H,-0.59646279,1.030662947,0.|H,-0.5961893822,-1.03485411,0.|H,1.19 27023337,-0.0023321675,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26. 6153235|RMSD=1.945e-010|RMSF=8.174e-005|Dipole=-0.000108,-0.0000425,0. |Quadrupole=-0.505518,-0.5053984,1.0109164,-0.0001629,0.,0.|PG=CS [SG( B1H3)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 02 16:13:40 2015.