Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 988. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 12-Nov-2013 ****************************************** %chk=H:\Inorganic Computational\3rdyearlab\DW_BH3_OPT_631g_dp.chk Default route: MaxDisk=10GB ----------------------------------------- # opt b3lyp/6-31g(d,2p) 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=201,11=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=201,11=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 1.54 0.00217 0. H -0.765 1.32718 0. H -0.775 -1.34017 0. Add virtual bond connecting atoms H3 and B1 Dist= 2.89D+00. Add virtual bond connecting atoms H2 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) 1.54 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 0.000000 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 --------------------------------------------------------------------- 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): 142.0224520 139.9085990 70.4788004 Standard basis: 6-31G(d,2p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496407116 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.91D-02 NBF= 29 10 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 29 10 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') (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=1190833. 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) = -26.5173327837 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0355 ********************************************************************** 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') (A') (A") (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.86676 -0.46615 -0.31992 -0.31813 Alpha virt. eigenvalues -- -0.08106 0.02071 0.08899 0.09159 0.39810 Alpha virt. eigenvalues -- 0.39963 0.41493 0.53120 0.78164 0.79955 Alpha virt. eigenvalues -- 0.80121 0.81627 0.81823 0.92267 1.01388 Alpha virt. eigenvalues -- 1.01877 1.07353 1.19258 1.35915 1.35951 Alpha virt. eigenvalues -- 1.45298 1.45823 1.82301 1.88342 1.88796 Alpha virt. eigenvalues -- 3.37122 5.64110 5.66263 5.66276 5.73069 Alpha virt. eigenvalues -- 5.73165 5.73793 6.00377 6.00459 6.04724 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.735956 0.347856 0.348973 0.346731 2 H 0.347856 0.753527 -0.014137 -0.013740 3 H 0.348973 -0.014137 0.751270 -0.013935 4 H 0.346731 -0.013740 -0.013935 0.755751 Mulliken charges: 1 1 B 0.220484 2 H -0.073506 3 H -0.072170 4 H -0.074807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0264 Z= 0.0000 Tot= 0.0264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9744 YY= -9.9744 ZZ= -8.0595 XY= -0.0116 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6383 YY= -0.6383 ZZ= 1.2766 XY= -0.0116 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5958 YYY= 0.0716 ZZZ= 0.0000 XYY= -0.5955 XXY= 0.0239 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0301 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7786 YYYY= -34.7792 ZZZZ= -8.4911 XXXY= -0.1281 XXXZ= 0.0000 YYYX= -0.1078 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5930 XXZZ= -7.8528 YYZZ= -7.8528 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0469 N-N= 5.749640711564D+00 E-N=-7.133314968170D+01 KE= 2.560861562599D+01 Symmetry A' KE= 2.560861562599D+01 Symmetry A" KE= 1.066870450111D-62 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 0.000024949 -0.000784228 0.000000000 2 1 -0.075661985 -0.000104172 0.000000000 3 1 0.037502038 -0.065060136 0.000000000 4 1 0.038134997 0.065948537 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075661985 RMS 0.037824236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076180607 RMS 0.049522705 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=-8.91058979D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.11338566 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07566 0.00000 -0.17322 -0.17322 2.73696 R2 2.89128 -0.07509 0.00000 -0.16986 -0.16986 2.72142 R3 2.92907 -0.07618 0.00000 -0.17647 -0.17647 2.75260 A1 2.09440 0.00015 0.00000 0.00027 0.00027 2.09466 A2 2.09440 -0.00015 0.00000 -0.00027 -0.00027 2.09413 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 0.076181 0.000450 NO RMS Force 0.049523 0.000300 NO Maximum Displacement 0.173204 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.464628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000006 0.001505 0.000000 2 1 0 1.448344 0.001246 0.000000 3 1 0 -0.720162 1.248614 0.000000 4 1 0 -0.728188 -1.260025 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448339 0.000000 3 H 1.440113 2.501669 0.000000 4 H 1.456614 2.515571 2.508652 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 0.001835 0.000000 2 1 0 1.448337 0.003908 0.000000 3 1 0 -0.722175 1.247783 0.000000 4 1 0 -0.726162 -1.260865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3874564 158.3478909 79.6805741 Standard basis: 6-31G(d,2p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134144004 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= 39 RedAO= T EigKep= 3.78D-02 NBF= 29 10 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 29 10 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\DW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000805 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") (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=1190833. 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) = -26.5548889755 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0317 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 0.000021249 -0.001440827 0.000000000 2 1 -0.068002381 -0.000080712 0.000000000 3 1 0.033504430 -0.058111504 0.000000000 4 1 0.034476703 0.059633043 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068002381 RMS 0.033998337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068882078 RMS 0.044510972 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= -3.76D-02 DEPred=-3.46D-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 0.08379 R2 -0.01919 0.08734 R3 -0.02036 -0.01980 0.08041 A1 0.00003 0.00003 0.00004 0.16000 A2 -0.00004 -0.00004 -0.00004 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)= 0.13093125 RMS(Int)= 0.09588544 Iteration 2 RMS(Cart)= 0.09586002 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 5.83D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73696 -0.06800 -0.34643 0.00000 -0.34643 2.39053 R2 2.72142 -0.06708 -0.33973 0.00000 -0.33973 2.38169 R3 2.75260 -0.06888 -0.35295 0.00000 -0.35295 2.39965 A1 2.09466 0.00013 0.00054 0.00000 0.00054 2.09520 A2 2.09413 -0.00013 -0.00054 0.00000 -0.00054 2.09359 A3 2.09439 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 0.068882 0.000450 NO RMS Force 0.044511 0.000300 NO Maximum Displacement 0.346407 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.270522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000018 0.000147 0.000000 2 1 0 1.265034 -0.000532 0.000000 3 1 0 -0.630443 1.091462 0.000000 4 1 0 -0.634608 -1.099738 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265016 0.000000 3 H 1.260338 2.187529 0.000000 4 H 1.269842 2.194742 2.191205 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 0.001156 0.000000 2 1 0 1.264982 0.010401 0.000000 3 1 0 -0.639003 1.087492 0.000000 4 1 0 -0.625979 -1.103674 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6841869 208.0960181 104.4435419 Standard basis: 6-31G(d,2p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990834846 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= 39 RedAO= T EigKep= 3.06D-02 NBF= 29 10 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 29 10 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\DW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003117 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") (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=1190833. 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) = -26.6089026390 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0187 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 0.000000908 -0.002607611 0.000000000 2 1 -0.029340782 -0.000018596 0.000000000 3 1 0.013900889 -0.024101024 0.000000000 4 1 0.015438985 0.026727231 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029340782 RMS 0.014703975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030865951 RMS 0.019226784 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 0.10627 R2 0.00317 0.10956 R3 0.00219 0.00266 0.10301 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 0.10173 0.10442 0.11269 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.47156166D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41308. Iteration 1 RMS(Cart)= 0.09406008 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000442 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 2.39053 -0.02934 -0.14310 0.00017 -0.14293 2.24760 R2 2.38169 -0.02782 -0.14033 0.01437 -0.12597 2.25573 R3 2.39965 -0.03087 -0.14580 -0.01501 -0.16081 2.23884 A1 2.09520 0.00004 0.00022 -0.00008 0.00014 2.09534 A2 2.09359 -0.00004 -0.00022 0.00011 -0.00011 2.09348 A3 2.09439 0.00000 0.00000 -0.00003 -0.00003 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030866 0.000450 NO RMS Force 0.019227 0.000300 NO Maximum Displacement 0.143026 0.001800 NO RMS Displacement 0.094060 0.001200 NO Predicted change in Energy=-9.214259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000033 -0.003822 0.000000 2 1 0 1.189347 -0.004561 0.000000 3 1 0 -0.597210 1.029739 0.000000 4 1 0 -0.592104 -1.030016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189380 0.000000 3 H 1.193679 2.064356 0.000000 4 H 1.184746 2.055512 2.059761 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 -0.000829 0.000000 2 1 0 1.189164 0.021881 0.000000 3 1 0 -0.617438 1.020758 0.000000 4 1 0 -0.571726 -1.038495 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.5397827 235.1954726 118.1809074 Standard basis: 6-31G(d,2p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4451625718 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= 39 RedAO= T EigKep= 2.56D-02 NBF= 29 10 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 29 10 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\DW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 -0.005936 Ang= -0.68 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") (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=1190833. 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) = -26.6153015161 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0106 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 0.000100152 0.003469054 0.000000000 2 1 0.001436315 0.000163485 0.000000000 3 1 0.000375202 -0.000479684 0.000000000 4 1 -0.001911669 -0.003152855 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469054 RMS 0.001530249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003686263 RMS 0.001515792 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= -6.40D-03 DEPred=-9.21D-03 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4793D-01 Trust test= 6.94D-01 RLast= 2.49D-01 DXMaxT set to 7.48D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14019 R2 0.03182 0.13366 R3 0.04185 0.03628 0.14924 A1 -0.00048 -0.00042 -0.00054 0.16000 A2 0.00047 0.00042 0.00053 0.00000 0.16000 A3 0.00000 0.00000 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 0.10253 0.10523 0.15998 0.16000 Eigenvalues --- 0.21536 RFO step: Lambda=-7.38845641D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04538. Iteration 1 RMS(Cart)= 0.00921302 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24760 0.00144 0.00649 -0.00240 0.00408 2.25169 R2 2.25573 -0.00060 0.00572 -0.01971 -0.01399 2.24173 R3 2.23884 0.00369 0.00730 0.01765 0.02495 2.26379 A1 2.09534 -0.00019 -0.00001 -0.00110 -0.00111 2.09424 A2 2.09348 0.00018 0.00001 0.00108 0.00108 2.09456 A3 2.09436 0.00000 0.00000 0.00002 0.00002 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.013396 0.001800 NO RMS Displacement 0.009214 0.001200 NO Predicted change in Energy=-5.598186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000145 0.000314 0.000000 2 1 0 1.191687 0.000444 0.000000 3 1 0 -0.592941 1.027687 0.000000 4 1 0 -0.598891 -1.037105 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191541 0.000000 3 H 1.186275 2.059156 0.000000 4 H 1.197948 2.069462 2.064800 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 0.001241 0.000000 2 1 0 1.189492 0.071095 0.000000 3 1 0 -0.652187 0.992150 0.000000 4 1 0 -0.537305 -1.069452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.6758818 233.9586381 117.6547079 Standard basis: 6-31G(d,2p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4286349781 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= 39 RedAO= T EigKep= 2.58D-02 NBF= 29 10 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 29 10 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\DW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.000000 0.000000 -0.019415 Ang= -2.22 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1190833. 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) = -26.6153020044 A.U. after 7 cycles NFock= 7 Conv=0.79D-09 -V/T= 2.0109 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 -0.000215910 -0.004556889 0.000000000 2 1 0.000383029 -0.000135923 0.000000000 3 1 -0.001516232 0.002477598 0.000000000 4 1 0.001349113 0.002215214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556889 RMS 0.001735458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903775 RMS 0.001480782 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.88D-07 DEPred=-5.60D-05 R= 8.72D-03 Trust test= 8.72D-03 RLast= 2.89D-02 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13712 R2 0.03081 0.19416 R3 0.03705 -0.03639 0.22482 A1 -0.00004 0.00377 -0.00457 0.16022 A2 0.00003 -0.00355 0.00429 -0.00020 0.16019 A3 0.00001 -0.00021 0.00028 -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. Eigenvalues --- 0.00230 0.10368 0.15963 0.16000 0.20136 Eigenvalues --- 0.25183 RFO step: Lambda=-1.21755121D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.49959. Iteration 1 RMS(Cart)= 0.00509183 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25169 0.00038 -0.00204 0.00464 0.00260 2.25429 R2 2.24173 0.00290 0.00699 0.00576 0.01275 2.25448 R3 2.26379 -0.00259 -0.01246 0.00242 -0.01004 2.25375 A1 2.09424 0.00016 0.00055 -0.00015 0.00041 2.09464 A2 2.09456 -0.00015 -0.00054 0.00016 -0.00038 2.09418 A3 2.09439 -0.00001 -0.00001 -0.00002 -0.00003 2.09436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.006956 0.001800 NO RMS Displacement 0.005092 0.001200 NO Predicted change in Energy=-3.178810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000012 -0.002180 0.000000 2 1 0 1.192904 -0.002363 0.000000 3 1 0 -0.596622 1.030950 0.000000 4 1 0 -0.596270 -1.035066 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192916 0.000000 3 H 1.193021 2.066431 0.000000 4 H 1.192634 2.065821 2.066016 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 -0.000010 0.000000 2 1 0 0.925165 0.753064 0.000000 3 1 0 -1.114967 0.424430 0.000000 4 1 0 0.189802 -1.177444 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0255256 234.8619403 117.4718523 Standard basis: 6-31G(d,2p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 39 basis functions, 58 primitive gaussians, 39 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4226986109 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= 39 RedAO= T EigKep= 2.59D-02 NBF= 29 10 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 29 10 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\DW_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951596 0.000000 0.000000 -0.307352 Ang= -35.80 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1190833. 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) = -26.6153322942 A.U. after 6 cycles NFock= 6 Conv=0.69D-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 0.000037233 0.000131945 0.000000000 2 1 -0.000273549 0.000020631 0.000000000 3 1 0.000174099 -0.000274960 0.000000000 4 1 0.000062216 0.000122384 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274960 RMS 0.000135035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325173 RMS 0.000169229 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 4 5 6 DE= -3.03D-05 DEPred=-3.18D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 6.2893D-01 4.9338D-02 Trust test= 9.53D-01 RLast= 1.64D-02 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15505 R2 0.05483 0.22307 R3 0.04442 -0.02373 0.22557 A1 0.00097 0.00544 -0.00455 0.16025 A2 -0.00079 -0.00490 0.00430 -0.00022 0.16019 A3 -0.00018 -0.00054 0.00026 -0.00003 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 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10373 0.15939 0.16000 0.24689 Eigenvalues --- 0.25412 RFO step: Lambda=-6.13807688D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05191. Iteration 1 RMS(Cart)= 0.00066977 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25429 -0.00027 -0.00013 -0.00105 -0.00119 2.25310 R2 2.25448 -0.00033 -0.00066 -0.00055 -0.00122 2.25327 R3 2.25375 -0.00014 0.00052 -0.00102 -0.00050 2.25325 A1 2.09464 -0.00003 -0.00002 -0.00010 -0.00012 2.09452 A2 2.09418 0.00002 0.00002 0.00008 0.00010 2.09429 A3 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-3.973429D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1929 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.193 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.1926 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0143 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9879 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9978 -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 -0.000012 -0.002180 0.000000 2 1 0 1.192904 -0.002363 0.000000 3 1 0 -0.596622 1.030950 0.000000 4 1 0 -0.596270 -1.035066 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192916 0.000000 3 H 1.193021 2.066431 0.000000 4 H 1.192634 2.065821 2.066016 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 -0.000010 0.000000 2 1 0 0.925165 0.753064 0.000000 3 1 0 -1.114967 0.424430 0.000000 4 1 0 0.189802 -1.177444 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0255256 234.8619403 117.4718523 ********************************************************************** 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') (A") (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77012 -0.51252 -0.35086 -0.35085 Alpha virt. eigenvalues -- -0.06626 0.16616 0.17720 0.17721 0.37680 Alpha virt. eigenvalues -- 0.37683 0.44010 0.47328 0.82001 0.82006 Alpha virt. eigenvalues -- 0.83827 0.86292 0.86293 1.02273 1.16894 Alpha virt. eigenvalues -- 1.16910 1.21552 1.41530 1.66546 1.66549 Alpha virt. eigenvalues -- 1.76315 1.76320 2.17964 2.28100 2.28148 Alpha virt. eigenvalues -- 3.50900 5.66399 5.66400 5.75412 5.81728 Alpha virt. eigenvalues -- 5.82419 5.82436 5.92412 6.11614 6.11635 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.654327 0.411874 0.411862 0.411902 2 H 0.411874 0.666529 -0.020841 -0.020868 3 H 0.411862 -0.020841 0.666559 -0.020859 4 H 0.411902 -0.020868 -0.020859 0.666445 Mulliken charges: 1 1 B 0.110035 2 H -0.036694 3 H -0.036721 4 H -0.036620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0336 YY= -9.0339 ZZ= -6.9535 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6933 YY= -0.6935 ZZ= 1.3868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0471 YYY= -0.0930 ZZZ= 0.0000 XYY= 0.0478 XXY= 0.0912 XXZ= 0.0000 XZZ= 0.0002 YZZ= -0.0005 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5699 YYYY= -22.5610 ZZZZ= -6.5627 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5218 XXZZ= -5.0763 YYZZ= -5.0744 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.422698610865D+00 E-N=-7.542784495669D+01 KE= 2.632522989329D+01 Symmetry A' KE= 2.632522989329D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP49|FOpt|RB3LYP|6-31G(d,2p)|B1H3|DAW11|12 -Nov-2013|0||# opt b3lyp/6-31g(d,2p) geom=connectivity||BH3 optimisati on||0,1|B,-0.0000124278,-0.002180263,0.|H,1.1929038905,-0.0023629412,0 .|H,-0.596621941,1.0309495252,0.|H,-0.5962695217,-1.035066321,0.||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-26.6153323|RMSD=6.877e-009|RMSF=1. 350e-004|Dipole=-0.0000411,-0.0001263,0.|Quadrupole=-0.5155423,-0.5155 356,1.0310779,-0.0000921,0.,0.|PG=CS [SG(B1H3)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 12 17:34:50 2013.