Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1308. 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 13-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.22951 -1.29508 0. H 1.31049 -1.29508 0. H -0.99451 0.02994 0. H -1.00451 -2.63742 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.53 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229508 -1.295082 0.000000 2 1 0 1.310492 -1.295082 0.000000 3 1 0 -0.994508 0.029937 0.000000 4 1 0 -1.004508 -2.637421 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.530000 2.658703 0.000000 4 H 1.550000 2.676023 2.667377 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 1.540000 0.002165 0.000000 3 1 0 -0.765000 1.327184 0.000000 4 1 0 -0.775000 -1.340174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224545 139.9085713 70.4787940 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496404592 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 1.08D-01 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.3665610259 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.82113 -0.47141 -0.32554 -0.32374 Alpha virt. eigenvalues -- -0.08925 0.02691 0.09377 0.09662 0.43424 Alpha virt. eigenvalues -- 0.43906 0.44101 0.72736 0.95623 1.00599 Alpha virt. eigenvalues -- 1.00709 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999942 0.342353 0.343086 0.341599 2 H 0.342353 0.670501 -0.011129 -0.010725 3 H 0.343086 -0.011129 0.669140 -0.010924 4 H 0.341599 -0.010725 -0.010924 0.671895 Mulliken charges: 1 1 B -0.026980 2 H 0.008999 3 H 0.009827 4 H 0.008155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0219 Z= 0.0000 Tot= 0.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1898 YY= -10.1898 ZZ= -8.4512 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5795 YY= -0.5795 ZZ= 1.1591 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7215 YYY= 0.0431 ZZZ= 0.0000 XYY= -0.7215 XXY= 0.0144 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9958 YYYY= -34.9959 ZZZZ= -9.5222 XXXY= -0.1136 XXXZ= 0.0000 YYYX= -0.0842 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6652 XXZZ= -8.0489 YYZZ= -8.0489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0439 N-N= 5.749640459210D+00 E-N=-7.093520789532D+01 KE= 2.543804879412D+01 Symmetry A' KE= 2.543804879412D+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 0.000024466 -0.000738248 0.000000000 2 1 -0.073440080 -0.000097675 0.000000000 3 1 0.036410090 -0.063164059 0.000000000 4 1 0.037005524 0.063999982 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.073440080 RMS 0.036713758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073928372 RMS 0.048068820 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10358 R2 0.00000 0.10591 R3 0.00000 0.00000 0.10131 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55356794D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11338560 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73696 R2 2.89128 -0.07291 0.00000 -0.16986 -0.16986 2.72142 R3 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75260 A1 2.09440 0.00014 0.00000 0.00026 0.00026 2.09465 A2 2.09440 -0.00014 0.00000 -0.00026 -0.00026 2.09414 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073928 0.000450 NO RMS Force 0.048069 0.000300 NO Maximum Displacement 0.173201 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.349228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229502 -1.295746 0.000000 2 1 0 1.218838 -1.295995 0.000000 3 1 0 -0.949667 -0.048635 0.000000 4 1 0 -0.957702 -2.557272 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448339 0.000000 3 H 1.440112 2.501664 0.000000 4 H 1.456613 2.515580 2.508649 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 0.001833 0.000000 2 1 0 1.448338 0.004116 0.000000 3 1 0 -0.722345 1.247683 0.000000 4 1 0 -0.725993 -1.260964 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3884796 158.3468621 79.6805661 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134141023 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.23D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000874 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=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=889359. 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) = -26.4031269131 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0326 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000024834 -0.001367648 0.000000000 2 1 -0.066442207 -0.000081500 0.000000000 3 1 0.032743286 -0.056796755 0.000000000 4 1 0.033674086 0.058245902 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066442207 RMS 0.033217676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067279470 RMS 0.043489106 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.35D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08251 R2 -0.02048 0.08604 R3 -0.02162 -0.02107 0.07918 A1 0.00005 0.00005 0.00005 0.16000 A2 -0.00005 -0.00005 -0.00005 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= 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)= 0.13093121 RMS(Int)= 0.09588547 Iteration 2 RMS(Cart)= 0.09586008 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73696 -0.06644 -0.34643 0.00000 -0.34643 2.39054 R2 2.72142 -0.06556 -0.33973 0.00000 -0.33973 2.38169 R3 2.75260 -0.06728 -0.35295 0.00000 -0.35295 2.39965 A1 2.09465 0.00013 0.00052 0.00000 0.00052 2.09517 A2 2.09414 -0.00013 -0.00051 0.00000 -0.00051 2.09362 A3 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.067279 0.000450 NO RMS Force 0.043489 0.000300 NO Maximum Displacement 0.346402 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.176875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229489 -1.297110 0.000000 2 1 0 1.035529 -1.297763 0.000000 3 1 0 -0.859944 -0.205791 0.000000 4 1 0 -0.864129 -2.396984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265018 0.000000 3 H 1.260337 2.187515 0.000000 4 H 1.269839 2.194764 2.191197 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 0.001151 0.000000 2 1 0 1.264979 0.011105 0.000000 3 1 0 -0.639583 1.087145 0.000000 4 1 0 -0.625396 -1.104006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6881364 208.0920796 104.4435296 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990830686 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 6.29D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003318 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=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=889359. 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) = -26.4561397097 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0201 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000143 -0.002617593 0.000000000 2 1 -0.028702231 -0.000031067 0.000000000 3 1 0.013568533 -0.023534529 0.000000000 4 1 0.015133555 0.026183189 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028702231 RMS 0.014385276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030242080 RMS 0.018808755 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 0.10538 R2 0.00234 0.10879 R3 0.00124 0.00177 0.10201 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00001 -0.00001 -0.00001 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 0.10144 0.10422 0.11052 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.64584778D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40172. Iteration 1 RMS(Cart)= 0.09151686 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.30D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39054 -0.02870 -0.13917 0.00014 -0.13903 2.25151 R2 2.38169 -0.02717 -0.13647 0.01464 -0.12184 2.25985 R3 2.39965 -0.03024 -0.14179 -0.01531 -0.15710 2.24255 A1 2.09517 0.00006 0.00021 0.00004 0.00025 2.09542 A2 2.09362 -0.00005 -0.00021 -0.00003 -0.00024 2.09339 A3 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030242 0.000450 NO RMS Force 0.018809 0.000300 NO Maximum Displacement 0.139132 0.001800 NO RMS Displacement 0.091516 0.001200 NO Predicted change in Energy=-8.865857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229544 -1.301092 0.000000 2 1 0 0.961904 -1.301900 0.000000 3 1 0 -0.827835 -0.265651 0.000000 4 1 0 -0.822557 -2.329006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191448 0.000000 3 H 1.195864 2.068085 0.000000 4 H 1.186706 2.058943 2.063362 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 -0.000840 0.000000 2 1 0 1.191188 0.024076 0.000000 3 1 0 -0.620507 1.021442 0.000000 4 1 0 -0.570681 -1.041318 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7520557 234.3415717 117.7703233 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4322229605 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.22D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.000000 -0.006604 Ang= -0.76 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=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=889359. 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) = -26.4622319615 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000100543 0.003584959 0.000000000 2 1 0.001410614 0.000184479 0.000000000 3 1 0.000438941 -0.000570471 0.000000000 4 1 -0.001950098 -0.003198967 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584959 RMS 0.001566319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003745406 RMS 0.001540584 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.09D-03 DEPred=-8.87D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2779D-01 Trust test= 6.87D-01 RLast= 2.43D-01 DXMaxT set to 7.28D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14057 R2 0.03191 0.13353 R3 0.04254 0.03658 0.15033 A1 -0.00053 -0.00047 -0.00061 0.16001 A2 0.00053 0.00046 0.00060 -0.00001 0.16001 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10255 0.10526 0.15998 0.16000 Eigenvalues --- 0.21665 RFO step: Lambda=-7.99185342D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04591. Iteration 1 RMS(Cart)= 0.00950123 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25151 0.00141 0.00638 -0.00255 0.00383 2.25534 R2 2.25985 -0.00071 0.00559 -0.02057 -0.01497 2.24488 R3 2.24255 0.00375 0.00721 0.01825 0.02546 2.26801 A1 2.09542 -0.00021 -0.00001 -0.00123 -0.00125 2.09417 A2 2.09339 0.00021 0.00001 0.00121 0.00122 2.09461 A3 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.013539 0.001800 NO RMS Displacement 0.009502 0.001200 NO Predicted change in Energy=-5.859655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229364 -1.296828 0.000000 2 1 0 0.964112 -1.296653 0.000000 3 1 0 -0.823256 -0.267996 0.000000 4 1 0 -0.829525 -2.336171 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193476 0.000000 3 H 1.187940 2.062237 0.000000 4 H 1.200178 2.073097 2.068184 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 0.001294 0.000000 2 1 0 1.191607 0.068057 0.000000 3 1 0 -0.650370 0.995387 0.000000 4 1 0 -0.541238 -1.069915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9769061 233.1276506 117.2718127 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165527301 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.26D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000000 0.000000 -0.017115 Ang= -1.96 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.4622296752 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000217766 -0.004815851 0.000000000 2 1 0.000414705 -0.000162186 0.000000000 3 1 -0.001629434 0.002642908 0.000000000 4 1 0.001432495 0.002335129 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815851 RMS 0.001838999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103536 RMS 0.001575290 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.29D-06 DEPred=-5.86D-05 R=-3.90D-02 Trust test=-3.90D-02 RLast= 2.98D-02 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13265 R2 0.02530 0.18935 R3 0.03403 -0.04196 0.22439 A1 -0.00004 0.00440 -0.00525 0.16030 A2 0.00000 -0.00417 0.00490 -0.00028 0.16026 A3 0.00004 -0.00023 0.00035 -0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 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 -0.51170. Iteration 1 RMS(Cart)= 0.00486236 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000095 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 2.25534 0.00041 -0.00196 0.00000 -0.00196 2.25338 R2 2.24488 0.00310 0.00766 0.00000 0.00766 2.25254 R3 2.26801 -0.00274 -0.01303 0.00000 -0.01303 2.25498 A1 2.09417 0.00019 0.00064 0.00000 0.00064 2.09481 A2 2.09461 -0.00018 -0.00063 0.00000 -0.00063 2.09398 A3 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.006927 0.001800 NO RMS Displacement 0.004862 0.001200 NO Predicted change in Energy=-2.686671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229457 -1.299010 0.000000 2 1 0 0.962982 -1.299338 0.000000 3 1 0 -0.825599 -0.266796 0.000000 4 1 0 -0.825959 -2.332505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192439 0.000000 3 H 1.191995 2.065228 0.000000 4 H 1.193284 2.065852 2.065710 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 0.000203 0.000000 2 1 0 1.182852 0.151103 0.000000 3 1 0 -0.722235 0.948479 0.000000 4 1 0 -0.460617 -1.100597 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1418561 234.9699483 117.5279354 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4244720013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.24D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 0.000000 0.000000 -0.052761 Ang= -6.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.000000 0.000000 -0.035663 Ang= -4.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.4622592651 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0127 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000092182 -0.000548819 0.000000000 2 1 0.000922974 0.000015119 0.000000000 3 1 -0.000560624 0.000982055 0.000000000 4 1 -0.000270168 -0.000448355 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982055 RMS 0.000475618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130796 RMS 0.000586163 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 0.14333 R2 0.03910 0.20435 R3 0.04061 -0.03369 0.23274 A1 -0.00022 0.00395 -0.00545 0.16026 A2 0.00024 -0.00370 0.00518 -0.00024 0.16023 A3 -0.00002 -0.00025 0.00026 -0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10367 0.15958 0.16000 0.21968 Eigenvalues --- 0.25798 RFO step: Lambda=-1.09654390D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00261877 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.83D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25338 0.00092 0.00000 0.00444 0.00444 2.25782 R2 2.25254 0.00113 0.00000 0.00505 0.00505 2.25760 R3 2.25498 0.00052 0.00000 0.00220 0.00220 2.25718 A1 2.09481 -0.00002 0.00000 -0.00014 -0.00014 2.09467 A2 2.09398 0.00002 0.00000 0.00016 0.00016 2.09414 A3 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.004242 0.001800 NO RMS Displacement 0.002619 0.001200 NO Predicted change in Energy=-5.482721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.229560 -1.299381 0.000000 2 1 0 0.965226 -1.299591 0.000000 3 1 0 -0.826996 -0.264826 0.000000 4 1 0 -0.826703 -2.333850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194787 0.000000 3 H 1.194668 2.069492 0.000000 4 H 1.194448 2.068986 2.069024 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 0.000030 0.000000 2 1 0 0.612768 -1.025655 0.000000 3 1 0 0.581543 1.043601 0.000000 4 1 0 -1.194310 -0.018097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3190110 234.1715482 117.1226282 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116571268 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ns3012\Year 3\3rdYearLab\ns_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836665 0.000000 0.000000 0.547715 Ang= 66.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. 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) = -26.4622637147 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000102883 0.000064046 0.000000000 2 1 -0.000216831 0.000022331 0.000000000 3 1 0.000094722 -0.000134627 0.000000000 4 1 0.000019226 0.000048250 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216831 RMS 0.000087558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216835 RMS 0.000105456 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= -4.45D-06 DEPred=-5.48D-06 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-03 DXNew= 6.1200D-01 2.1234D-02 Trust test= 8.12D-01 RLast= 7.08D-03 DXMaxT set to 3.64D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16736 R2 0.05725 0.21894 R3 0.04933 -0.02899 0.22806 A1 0.00222 0.00625 -0.00300 0.16012 A2 -0.00169 -0.00553 0.00310 -0.00010 0.16008 A3 -0.00053 -0.00072 -0.00010 -0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10401 0.15918 0.16000 0.25364 Eigenvalues --- 0.25773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.57636832D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85257 0.14743 Iteration 1 RMS(Cart)= 0.00044072 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25782 -0.00022 -0.00065 -0.00047 -0.00112 2.25670 R2 2.25760 -0.00016 -0.00074 0.00029 -0.00045 2.25714 R3 2.25718 -0.00005 -0.00032 0.00028 -0.00004 2.25714 A1 2.09467 -0.00003 0.00002 -0.00016 -0.00014 2.09453 A2 2.09414 0.00002 -0.00002 0.00014 0.00011 2.09425 A3 2.09438 0.00001 0.00000 0.00003 0.00003 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.635268D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1947 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1944 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0157 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9855 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9989 -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 -0.229560 -1.299381 0.000000 2 1 0 0.965226 -1.299591 0.000000 3 1 0 -0.826996 -0.264826 0.000000 4 1 0 -0.826703 -2.333850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194787 0.000000 3 H 1.194668 2.069492 0.000000 4 H 1.194448 2.068986 2.069024 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 0.000030 0.000000 2 1 0 0.612768 -1.025655 0.000000 3 1 0 0.581543 1.043601 0.000000 4 1 0 -1.194310 -0.018097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3190110 234.1715482 117.1226282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73057 -0.51760 -0.35680 -0.35676 Alpha virt. eigenvalues -- -0.07460 0.18850 0.18855 0.19177 0.40232 Alpha virt. eigenvalues -- 0.40233 0.46358 0.60793 1.09319 1.14235 Alpha virt. eigenvalues -- 1.14244 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849480 0.401026 0.401038 0.401045 2 H 0.401026 0.628125 -0.023317 -0.023351 3 H 0.401038 -0.023317 0.628098 -0.023344 4 H 0.401045 -0.023351 -0.023344 0.628104 Mulliken charges: 1 1 B -0.052588 2 H 0.017516 3 H 0.017525 4 H 0.017547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3153 YY= -9.3149 ZZ= -7.2615 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6843 ZZ= 1.3691 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0792 YYY= 0.0039 ZZZ= 0.0000 XYY= 0.0780 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= -23.5506 YYYY= -23.5578 ZZZZ= -7.4144 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8514 XXZZ= -5.3484 YYZZ= -5.3499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.411657126816D+00 E-N=-7.496022828395D+01 KE= 2.612332627317D+01 Symmetry A' KE= 2.612332627317D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|3-21G|B1H3|NS3012|13-Oct-20 14|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||BH3 Optimisation||0,1|B,-0.2295602229,-1.299380983,0.|H,0.9652264947,-1.2 995909887,0.|H,-0.8269957343,-0.2648263989,0.|H,-0.8267033375,-2.33384 99294,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.4622637|RMSD=8.50 8e-009|RMSF=8.756e-005|Dipole=-0.0001019,-0.0000394,0.|Quadrupole=-0.5 089665,-0.508901,1.0178674,-0.0001797,0.,0.|PG=CS [SG(B1H3)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 13 15:24:04 2014.