Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Gau-867.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 892. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 20-Jan-2014 ****************************************** %chk=TC_bh3_opt_631g_dp.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00217 0. H -0.765 1.32718 0. H 1.54 0.00217 0. H -0.775 -1.34018 0. Add virtual bond connecting atoms H2 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H3 and B1 Dist= 2.91D+00. Add virtual bond connecting atoms H4 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 1.540000 0.002166 0.000000 4 1 0 -0.775000 -1.340175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.540000 2.658702 0.000000 4 H 1.550001 2.667378 2.676024 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 1.540000 0.002166 0.000000 4 1 0 -0.775000 -1.340175 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224912 139.9084561 70.4787738 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 5.7496396466 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (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=991291. 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) = -26.5169827276 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -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 3.818439 0.346048 0.345024 0.343988 2 H 0.346048 0.729696 -0.014256 -0.014043 3 H 0.345024 -0.014256 0.731904 -0.013834 4 H 0.343988 -0.014043 -0.013834 0.734110 Mulliken charges: 1 1 B 0.146502 2 H -0.047445 3 H -0.048837 4 H -0.050220 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= 0.0000 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= -0.0121 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6326 YY= -0.6327 ZZ= 1.2653 XY= -0.0121 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5721 YYY= 0.0748 ZZZ= 0.0000 XYY= -0.5718 XXY= 0.0249 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= -0.1123 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= 5.749639646604D+00 E-N=-7.133524773158D+01 KE= 2.561301429214D+01 Symmetry A' KE= 2.561301429214D+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 0.000025320 -0.000777270 0.000000000 2 1 0.037663819 -0.065340799 0.000000000 3 1 -0.075982617 -0.000104631 0.000000000 4 1 0.038293477 0.066222700 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075982617 RMS 0.037984420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076497279 RMS 0.049732454 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10591 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10131 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.96220780D-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 5.18D-10 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 2.91018 -0.07598 0.00000 -0.17322 -0.17322 2.73696 R3 2.92908 -0.07650 0.00000 -0.17645 -0.17645 2.75262 A1 2.09439 0.00015 0.00000 0.00027 0.00027 2.09466 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.076497 0.000450 NO RMS Force 0.049732 0.000300 NO Maximum Displacement 0.173204 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.481275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000006 0.001509 0.000000 2 1 0 -0.720157 1.248610 0.000000 3 1 0 1.448344 0.001251 0.000000 4 1 0 -0.728193 -1.260030 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440103 0.000000 3 H 1.448338 2.501660 0.000000 4 H 1.456625 2.508653 2.515580 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 -0.722205 1.247757 0.000000 3 1 0 1.448337 0.003951 0.000000 4 1 0 -0.726132 -1.260893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3888027 158.3464931 79.6805524 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 6.1134140240 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: "TC_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000819 Ang= -0.09 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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) = -26.5546968957 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -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 0.000021604 -0.001446519 0.000000000 2 1 0.033639913 -0.058347521 0.000000000 3 1 -0.068279245 -0.000082051 0.000000000 4 1 0.034617728 0.059876092 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068279245 RMS 0.034136693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069163077 RMS 0.044692110 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 0.08745 R2 -0.01910 0.08387 R3 -0.01972 -0.02029 0.08047 A1 0.00004 0.00004 0.00004 0.16000 A2 0.00000 0.00000 0.00000 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)= 0.09588501 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 6.92D-09 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 2.73696 -0.06828 -0.34643 0.00000 -0.34643 2.39053 R3 2.75262 -0.06916 -0.35291 0.00000 -0.35291 2.39971 A1 2.09466 0.00013 0.00054 0.00000 0.00054 2.09520 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09413 -0.00013 -0.00054 0.00000 -0.00054 2.09359 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069163 0.000450 NO RMS Force 0.044692 0.000300 NO Maximum Displacement 0.346408 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.294740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000018 0.000160 0.000000 2 1 0 -0.630428 1.091449 0.000000 3 1 0 1.265033 -0.000518 0.000000 4 1 0 -0.634623 -1.099752 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260307 0.000000 3 H 1.265014 2.187502 0.000000 4 H 1.269873 2.191205 2.194768 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 -0.639089 1.087413 0.000000 3 1 0 1.264980 0.010526 0.000000 4 1 0 -0.625891 -1.103752 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6900943 208.0902170 104.4435461 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 6.9990847694 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: "TC_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003150 Ang= -0.36 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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) = -26.6088851981 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -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 0.000000634 -0.002630124 0.000000000 2 1 0.013916502 -0.024130324 0.000000000 3 1 -0.029388439 -0.000020757 0.000000000 4 1 0.015471303 0.026781205 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029388439 RMS 0.014728470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030928852 RMS 0.019258461 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 0.10979 R2 0.00339 0.10649 R3 0.00288 0.00240 0.10321 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 0.11329 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.59271865D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41234. Iteration 1 RMS(Cart)= 0.09390155 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.35D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38164 -0.02786 -0.14010 0.01456 -0.12554 2.25610 R2 2.39053 -0.02939 -0.14285 0.00018 -0.14267 2.24786 R3 2.39971 -0.03093 -0.14552 -0.01522 -0.16074 2.23898 A1 2.09520 0.00005 0.00022 -0.00006 0.00016 2.09536 A2 2.09439 0.00000 0.00000 -0.00003 -0.00003 2.09436 A3 2.09359 -0.00004 -0.00022 0.00009 -0.00013 2.09346 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030929 0.000450 NO RMS Force 0.019258 0.000300 NO Maximum Displacement 0.142768 0.001800 NO RMS Displacement 0.093901 0.001200 NO Predicted change in Energy=-9.205097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000034 -0.003844 0.000000 2 1 0 -0.597316 1.029882 0.000000 3 1 0 1.189483 -0.004597 0.000000 4 1 0 -0.592133 -1.030101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193875 0.000000 3 H 1.189517 2.064654 0.000000 4 H 1.184815 2.059990 2.055679 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 -0.617822 1.020744 0.000000 3 1 0 1.189294 0.022180 0.000000 4 1 0 -0.571472 -1.038725 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.5037684 235.1254578 118.1543146 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 7.4443276100 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: "TC_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.006024 Ang= -0.69 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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) = -26.6152931699 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000102443 0.003514265 0.000000000 2 1 0.000427612 -0.000565833 0.000000000 3 1 0.001363001 0.000167920 0.000000000 4 1 -0.001893056 -0.003116353 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003514265 RMS 0.001528748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003645344 RMS 0.001498268 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=-9.21D-03 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4670D-01 Trust test= 6.96D-01 RLast= 2.49D-01 DXMaxT set to 7.47D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13361 R2 0.03182 0.14025 R3 0.03632 0.04198 0.14947 A1 -0.00043 -0.00049 -0.00055 0.16000 A2 0.00000 0.00000 0.00001 0.00000 0.16000 A3 0.00043 0.00048 0.00054 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 --- 0.21557 RFO step: Lambda=-7.66189408D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04366. Iteration 1 RMS(Cart)= 0.00927999 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 1.36D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25610 -0.00070 0.00548 -0.02008 -0.01460 2.24149 R2 2.24786 0.00136 0.00623 -0.00247 0.00376 2.25162 R3 2.23898 0.00365 0.00702 0.01795 0.02497 2.26395 A1 2.09536 -0.00019 -0.00001 -0.00113 -0.00114 2.09422 A2 2.09436 0.00000 0.00000 0.00002 0.00002 2.09439 A3 2.09346 0.00019 0.00001 0.00111 0.00112 2.09458 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003645 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.013284 0.001800 NO RMS Displacement 0.009281 0.001200 NO Predicted change in Energy=-5.584807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000148 0.000354 0.000000 2 1 0 -0.592870 1.027620 0.000000 3 1 0 1.191654 0.000496 0.000000 4 1 0 -0.598932 -1.037131 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186148 0.000000 3 H 1.191505 2.059007 0.000000 4 H 1.198028 2.064760 2.069509 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 -0.652385 0.991888 0.000000 3 1 0 1.189436 0.071452 0.000000 4 1 0 -0.537051 -1.069648 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7128912 233.9438314 117.6601078 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 7.4288112692 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: "TC_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.000000 0.000000 -0.019418 Ang= -2.23 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=991291. 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) = -26.6152918338 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000220293 -0.004636498 0.000000000 2 1 -0.001547066 0.002525122 0.000000000 3 1 0.000393930 -0.000141229 0.000000000 4 1 0.001373428 0.002252606 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636498 RMS 0.001766611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002960349 RMS 0.001508355 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= 1.34D-06 DEPred=-5.58D-05 R=-2.39D-02 Trust test=-2.39D-02 RLast= 2.92D-02 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18775 R2 0.02535 0.13250 R3 -0.04042 0.03369 0.22250 A1 0.00391 0.00000 -0.00464 0.16023 A2 -0.00021 0.00003 0.00029 -0.00002 0.16000 A3 -0.00370 -0.00002 0.00435 -0.00022 0.00002 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 -0.50803. Iteration 1 RMS(Cart)= 0.00471509 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.63D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24149 0.00296 0.00742 0.00000 0.00742 2.24891 R2 2.25162 0.00039 -0.00191 0.00000 -0.00191 2.24971 R3 2.26395 -0.00264 -0.01269 0.00000 -0.01269 2.25126 A1 2.09422 0.00016 0.00058 0.00000 0.00058 2.09480 A2 2.09439 -0.00001 -0.00001 0.00000 -0.00001 2.09437 A3 2.09458 -0.00015 -0.00057 0.00000 -0.00057 2.09401 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.006748 0.001800 NO RMS Displacement 0.004715 0.001200 NO Predicted change in Energy=-2.579191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000056 -0.001778 0.000000 2 1 0 -0.595129 1.028770 0.000000 3 1 0 1.190550 -0.002092 0.000000 4 1 0 -0.595477 -1.033560 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190073 0.000000 3 H 1.190495 2.061874 0.000000 4 H 1.191315 2.062330 2.062480 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 0.000195 0.000000 2 1 0 -0.735623 0.935681 0.000000 3 1 0 1.178452 0.169102 0.000000 4 1 0 -0.442829 -1.105759 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9077052 235.7410507 117.9121743 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 7.4365985311 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: "TC_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998121 0.000000 0.000000 -0.061280 Ang= -7.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999122 0.000000 0.000000 -0.041888 Ang= -4.80 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=991291. 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) = -26.6153193133 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -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 -0.000093363 -0.000525811 0.000000000 2 1 -0.000533805 0.000940023 0.000000000 3 1 0.000885747 0.000016646 0.000000000 4 1 -0.000258578 -0.000430858 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940023 RMS 0.000455623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080985 RMS 0.000561402 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 0.20254 R2 0.03888 0.14296 R3 -0.03240 0.04004 0.23044 A1 0.00342 -0.00020 -0.00477 0.16019 A2 -0.00016 -0.00003 0.00013 -0.00001 0.16000 A3 -0.00326 0.00022 0.00464 -0.00019 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16018 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 0.21846 Eigenvalues --- 0.25453 RFO step: Lambda=-1.01119804D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00126. Iteration 1 RMS(Cart)= 0.00252068 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.65D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24891 0.00108 -0.00001 0.00487 0.00486 2.25377 R2 2.24971 0.00089 0.00000 0.00428 0.00428 2.25399 R3 2.25126 0.00050 0.00002 0.00210 0.00211 2.25337 A1 2.09480 -0.00002 0.00000 -0.00015 -0.00015 2.09465 A2 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A3 2.09401 0.00002 0.00000 0.00015 0.00015 2.09416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.004083 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-5.056037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000050 -0.002138 0.000000 2 1 0 -0.596467 1.030667 0.000000 3 1 0 1.192711 -0.002331 0.000000 4 1 0 -0.596194 -1.034858 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192644 0.000000 3 H 1.192761 2.065973 0.000000 4 H 1.192434 2.065525 2.065500 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 0.000028 0.000000 2 1 0 0.621544 1.017910 0.000000 3 1 0 0.570528 -1.047433 0.000000 4 1 0 -1.192072 0.029381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1099919 234.9700869 117.5200093 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 7.4242198407 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: "TC_bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.821217 0.000000 0.000000 0.570615 Ang= 69.59 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=991291. 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) = -26.6153235828 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000097720 0.000058883 0.000000000 2 1 0.000088374 -0.000124510 0.000000000 3 1 -0.000204318 0.000021428 0.000000000 4 1 0.000018224 0.000044199 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204318 RMS 0.000082067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204321 RMS 0.000098770 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= -4.27D-06 DEPred=-5.06D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-03 DXNew= 6.2790D-01 2.0446D-02 Trust test= 8.44D-01 RLast= 6.82D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21647 R2 0.05656 0.16659 R3 -0.02799 0.04852 0.22584 A1 0.00573 0.00224 -0.00237 0.16005 A2 -0.00071 -0.00060 -0.00026 0.00000 0.16000 A3 -0.00502 -0.00164 0.00263 -0.00004 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16004 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15923 0.16000 0.25018 Eigenvalues --- 0.25556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.39103003D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85561 0.14439 Iteration 1 RMS(Cart)= 0.00041812 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25377 -0.00015 -0.00070 0.00028 -0.00042 2.25335 R2 2.25399 -0.00020 -0.00062 -0.00045 -0.00107 2.25292 R3 2.25337 -0.00005 -0.00031 0.00027 -0.00003 2.25334 A1 2.09465 -0.00003 0.00002 -0.00016 -0.00014 2.09451 A2 2.09437 0.00001 0.00000 0.00003 0.00003 2.09440 A3 2.09416 0.00002 -0.00002 0.00013 0.00011 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.452205D-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) 1.1928 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9988 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9866 -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 -0.002138 0.000000 2 1 0 -0.596467 1.030667 0.000000 3 1 0 1.192711 -0.002331 0.000000 4 1 0 -0.596194 -1.034858 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192644 0.000000 3 H 1.192761 2.065973 0.000000 4 H 1.192434 2.065525 2.065500 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 0.000028 0.000000 2 1 0 0.621544 1.017910 0.000000 3 1 0 0.570528 -1.047433 0.000000 4 1 0 -1.192072 0.029381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1099919 234.9700869 117.5200093 ********************************************************************** 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 -- -0.06606 0.16826 0.17920 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44412 0.47392 0.90313 0.90319 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62051 2.00619 2.21177 2.39199 2.39212 Alpha virt. eigenvalues -- 2.55149 2.55180 3.00120 3.24403 3.24442 Alpha virt. eigenvalues -- 3.46292 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673111 0.410763 0.410749 0.410782 2 H 0.410763 0.671584 -0.025395 -0.025418 3 H 0.410749 -0.025395 0.671624 -0.025423 4 H 0.410782 -0.025418 -0.025423 0.671567 Mulliken charges: 1 1 B 0.094596 2 H -0.031534 3 H -0.031555 4 H -0.031507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8353 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= -6.9785 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= -0.1145 YYY= -0.0080 ZZZ= 0.0000 XYY= 0.1131 XXY= 0.0086 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5398 YYYY= -22.5469 ZZZZ= -6.6242 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5145 XXZZ= -5.0918 YYZZ= -5.0933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424219840668D+00 E-N=-7.542047974513D+01 KE= 2.631705439350D+01 Symmetry A' KE= 2.631705439350D+01 Symmetry A" KE= 3.591176481206D-65 1\1\GINC-DYN1211-2\FOpt\RB3LYP\6-31G(d,p)\B1H3\TC1309\20-Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\BH3 optimisation\\0,1\B,-0.00 00500105,-0.0021377499,0.\H,-0.5964674039,1.0306669226,0.\H,1.19271106 84,-0.0023312855,0.\H,-0.5961936539,-1.0348578872,0.\\Version=EM64M-G0 9RevD.01\State=1-A'\HF=-26.6153236\RMSD=4.221e-09\RMSF=8.207e-05\Dipol e=-0.0001114,-0.0000469,0.\Quadrupole=-0.5055172,-0.5053986,1.0109158, -0.0001579,0.,0.\PG=CS [SG(B1H3)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 43.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 20 16:15:25 2014.