Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- BH3 optimation -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.95975 0.17894 0. H 0.19975 1.4953 0. H 0.18975 -1.15474 0. H 2.48975 0.17894 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959752 0.178939 0.000000 2 1 0 0.199752 1.495298 0.000000 3 1 0 0.189752 -1.154740 0.000000 4 1 0 2.489752 0.178939 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.520000 0.000000 3 H 1.540000 2.650057 0.000000 4 H 1.530000 2.641382 2.658703 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 -0.760000 1.318524 0.000000 3 1 0 -0.770000 -1.331514 0.000000 4 1 0 1.530000 0.002165 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 143.8920817 141.7364775 71.4030728 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7872217512 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 1.06D-01 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.3707091537 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0361 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.81899 -0.47255 -0.32643 -0.32462 Alpha virt. eigenvalues -- -0.08886 0.03104 0.09648 0.09935 0.43495 Alpha virt. eigenvalues -- 0.43788 0.43988 0.72563 0.95702 1.00764 Alpha virt. eigenvalues -- 1.00883 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.995029 0.344849 0.343375 0.344123 2 H 0.344849 0.667798 -0.011197 -0.011406 3 H 0.343375 -0.011197 0.670523 -0.010991 4 H 0.344123 -0.011406 -0.010991 0.669144 Mulliken charges: 1 1 B -0.027376 2 H 0.009955 3 H 0.008290 4 H 0.009131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.4661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0219 Z= 0.0000 Tot= 0.0219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1723 YY= -10.1724 ZZ= -8.4216 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5836 YY= -0.5836 ZZ= 1.1672 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6969 YYY= 0.0437 ZZZ= 0.0000 XYY= -0.6969 XXY= 0.0146 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0270 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6547 YYYY= -34.6549 ZZZZ= -9.4688 XXXY= -0.1131 XXXZ= 0.0000 YYYX= -0.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5516 XXZZ= -7.9654 YYZZ= -7.9654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0436 N-N= 5.787221751239D+00 E-N=-7.102694777346D+01 KE= 2.545091443943D+01 Symmetry A' KE= 2.545091443943D+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 0.000025680 -0.000813700 0.000000000 2 1 0.036125813 -0.062674879 0.000000000 3 1 0.036770200 0.063589359 0.000000000 4 1 -0.072921693 -0.000100781 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072921693 RMS 0.036454441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073455101 RMS 0.047729116 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 0.10831 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10591 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10358 0.10591 0.10831 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.39859252D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.11338517 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.31D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.07234 0.00000 -0.16969 -0.16969 2.70270 R2 2.91018 -0.07346 0.00000 -0.17665 -0.17665 2.73353 R3 2.89128 -0.07292 0.00000 -0.17321 -0.17321 2.71807 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00015 0.00000 0.00027 0.00027 2.09467 A3 2.09440 -0.00014 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 0.073455 0.000450 NO RMS Force 0.047729 0.000300 NO Maximum Displacement 0.173199 0.001800 NO RMS Displacement 0.113385 0.001200 NO Predicted change in Energy=-3.311791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959759 0.178239 0.000000 2 1 0 0.244543 1.416767 0.000000 3 1 0 0.236608 -1.074551 0.000000 4 1 0 2.398099 0.177980 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.430205 0.000000 3 H 1.446523 2.491331 0.000000 4 H 1.438340 2.484431 2.498175 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 0.001815 0.000000 2 1 0 -0.717453 1.239049 0.000000 3 1 0 -0.720885 -1.252280 0.000000 4 1 0 1.438338 0.004157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 162.6204094 160.5616513 80.7922364 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1559107679 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.06D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000904 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.4068613393 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0321 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 0.000025281 -0.001456881 0.000000000 2 1 0.032158014 -0.055783841 0.000000000 3 1 0.033141679 0.057322999 0.000000000 4 1 -0.065324974 -0.000082276 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065324974 RMS 0.032659549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066214009 RMS 0.042757874 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= -3.62D-02 DEPred=-3.31D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08889 R2 -0.02069 0.08174 R3 -0.02007 -0.02128 0.08522 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00005 0.00005 0.00005 0.00000 0.16000 A3 -0.00005 -0.00005 -0.00005 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)= 0.13093124 RMS(Int)= 0.09588949 Iteration 2 RMS(Cart)= 0.09586139 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.69D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70270 -0.06439 -0.33937 0.00000 -0.33937 2.36332 R2 2.73353 -0.06621 -0.35329 0.00000 -0.35329 2.38024 R3 2.71807 -0.06532 -0.34642 0.00000 -0.34642 2.37165 A1 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09439 A2 2.09467 0.00013 0.00054 0.00000 0.00054 2.09521 A3 2.09413 -0.00013 -0.00054 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 0.066214 0.000450 NO RMS Force 0.042758 0.000300 NO Maximum Displacement 0.346399 0.001800 NO RMS Displacement 0.226770 0.001200 NO Predicted change in Energy=-5.998663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959772 0.176801 0.000000 2 1 0 0.334168 1.259695 0.000000 3 1 0 0.330276 -0.914185 0.000000 4 1 0 2.214793 0.176125 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.250616 0.000000 3 H 1.259569 2.173883 0.000000 4 H 1.255021 2.170455 2.177195 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 0.001096 0.000000 2 1 0 -0.635351 1.078300 0.000000 3 1 0 -0.619625 -1.095526 0.000000 4 1 0 1.254976 0.011746 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 212.9905447 211.4708606 106.1139911 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.0548236349 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 6.14D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003608 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.4576713841 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0192 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 -0.000003142 -0.002612990 0.000000000 2 1 0.011855532 -0.020562028 0.000000000 3 1 0.013408527 0.023200663 0.000000000 4 1 -0.025260918 -0.000025646 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025260918 RMS 0.012670018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026796623 RMS 0.016559532 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 0.11258 R2 0.00323 0.10579 R3 0.00377 0.00273 0.10917 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00001 0.00000 0.00000 0.16000 A3 0.00000 -0.00001 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 0.10407 0.10683 0.11664 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.31660379D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.34386. Iteration 1 RMS(Cart)= 0.07838719 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36332 -0.02373 -0.11670 0.01397 -0.10273 2.26059 R2 2.38024 -0.02680 -0.12148 -0.01458 -0.13606 2.24418 R3 2.37165 -0.02526 -0.11912 0.00018 -0.11894 2.25270 A1 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A2 2.09521 0.00005 0.00019 0.00001 0.00019 2.09540 A3 2.09359 -0.00005 -0.00018 0.00000 -0.00019 2.09340 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026797 0.000450 NO RMS Force 0.016560 0.000300 NO Maximum Displacement 0.119053 0.001800 NO RMS Displacement 0.078387 0.001200 NO Predicted change in Energy=-6.608006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959715 0.173026 0.000000 2 1 0 0.361236 1.208807 0.000000 3 1 0 0.366266 -0.855630 0.000000 4 1 0 2.151793 0.172233 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.196253 0.000000 3 H 1.187567 2.064444 0.000000 4 H 1.192079 2.068957 2.060245 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 -0.000792 0.000000 2 1 0 -0.622942 1.020464 0.000000 3 1 0 -0.568818 -1.043270 0.000000 4 1 0 1.191760 0.026765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.4455635 234.1521300 117.6466291 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4283087517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.23D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007380 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.4622386137 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0127 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000099920 0.003385648 0.000000000 2 1 0.000530202 -0.000735498 0.000000000 3 1 -0.001731536 -0.002827579 0.000000000 4 1 0.001101414 0.000177429 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385648 RMS 0.001429822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003314495 RMS 0.001367636 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= -4.57D-03 DEPred=-6.61D-03 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 8.4853D-01 6.2365D-01 Trust test= 6.91D-01 RLast= 2.08D-01 DXMaxT set to 6.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13576 R2 0.03723 0.15479 R3 0.03212 0.04392 0.14366 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00052 -0.00069 -0.00060 0.00000 0.16001 A3 0.00051 0.00068 0.00059 0.00000 -0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16001 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10488 0.10769 0.15998 0.16000 Eigenvalues --- 0.22168 RFO step: Lambda=-7.07064329D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04388. Iteration 1 RMS(Cart)= 0.00866189 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26059 -0.00090 0.00451 -0.01924 -0.01473 2.24586 R2 2.24418 0.00331 0.00597 0.01681 0.02278 2.26695 R3 2.25270 0.00110 0.00522 -0.00256 0.00266 2.25537 A1 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A2 2.09540 -0.00020 -0.00001 -0.00119 -0.00120 2.09420 A3 2.09340 0.00020 0.00001 0.00117 0.00118 2.09458 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.011842 0.001800 NO RMS Displacement 0.008662 0.001200 NO Predicted change in Energy=-4.764056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959888 0.176968 0.000000 2 1 0 0.365729 1.206243 0.000000 3 1 0 0.360015 -0.861897 0.000000 4 1 0 2.153377 0.177122 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188458 0.000000 3 H 1.199620 2.068148 0.000000 4 H 1.193489 2.062711 2.072608 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 0.001181 0.000000 2 1 0 -0.652391 0.994569 0.000000 3 1 0 -0.539112 -1.070474 0.000000 4 1 0 1.191503 0.069998 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.8536395 233.2565668 117.2739571 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165908027 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.26D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.000000 0.000000 -0.016889 Ang= -1.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.4622353620 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000210823 -0.004393177 0.000000000 2 1 -0.001495203 0.002426112 0.000000000 3 1 0.001297172 0.002114516 0.000000000 4 1 0.000408854 -0.000147451 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004393177 RMS 0.001678512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848670 RMS 0.001438611 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= 3.25D-06 DEPred=-4.76D-05 R=-6.83D-02 Trust test=-6.83D-02 RLast= 2.73D-02 DXMaxT set to 3.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19710 R2 -0.04019 0.22399 R3 0.02933 0.03337 0.13686 A1 -0.00025 0.00035 0.00003 0.16000 A2 0.00447 -0.00510 0.00010 -0.00002 0.16029 A3 -0.00422 0.00475 -0.00013 0.00002 -0.00027 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16024 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 -0.51836. Iteration 1 RMS(Cart)= 0.00449040 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24586 0.00285 0.00764 0.00000 0.00764 2.25350 R2 2.26695 -0.00248 -0.01181 0.00000 -0.01181 2.25515 R3 2.25537 0.00041 -0.00138 0.00000 -0.00138 2.25399 A1 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 A2 2.09420 0.00017 0.00062 0.00000 0.00062 2.09482 A3 2.09458 -0.00016 -0.00061 0.00000 -0.00061 2.09397 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002849 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.006138 0.001800 NO RMS Displacement 0.004490 0.001200 NO Predicted change in Energy=-2.189942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959798 0.174924 0.000000 2 1 0 0.363400 1.207573 0.000000 3 1 0 0.363256 -0.858649 0.000000 4 1 0 2.152555 0.174587 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192499 0.000000 3 H 1.193372 2.066222 0.000000 4 H 1.192758 2.065947 2.066197 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 0.000159 0.000000 2 1 0 -0.737692 0.937103 0.000000 3 1 0 -0.442900 -1.107981 0.000000 4 1 0 1.180592 0.170081 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9763012 234.8962990 117.4681466 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4225822237 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.24D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998217 0.000000 0.000000 -0.059687 Ang= -6.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999083 0.000000 0.000000 -0.042820 Ang= -4.91 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.4622608070 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0128 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 -0.000081456 -0.000383364 0.000000000 2 1 -0.000435265 0.000771253 0.000000000 3 1 -0.000250362 -0.000408664 0.000000000 4 1 0.000767083 0.000020774 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771253 RMS 0.000382582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885556 RMS 0.000478583 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 0.20792 R2 -0.03283 0.23206 R3 0.04049 0.03955 0.14606 A1 -0.00026 0.00027 -0.00002 0.16000 A2 0.00393 -0.00538 -0.00018 -0.00002 0.16025 A3 -0.00367 0.00511 0.00020 0.00002 -0.00024 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16022 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10601 0.15959 0.16000 0.22380 Eigenvalues --- 0.25711 RFO step: Lambda=-7.17848105D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00210886 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.38D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25350 0.00089 0.00000 0.00387 0.00387 2.25737 R2 2.25515 0.00048 0.00000 0.00199 0.00198 2.25713 R3 2.25399 0.00077 0.00000 0.00364 0.00364 2.25763 A1 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A2 2.09482 -0.00002 0.00000 -0.00016 -0.00016 2.09466 A3 2.09397 0.00003 0.00000 0.00018 0.00018 2.09415 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.003470 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-3.589243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.959707 0.174657 0.000000 2 1 0 0.362337 1.209109 0.000000 3 1 0 0.362574 -0.859787 0.000000 4 1 0 2.154392 0.174456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194546 0.000000 3 H 1.194422 2.068896 0.000000 4 H 1.194685 2.069291 2.068881 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 0.000033 0.000000 2 1 0 0.267854 1.164162 0.000000 3 1 0 -1.141979 -0.350005 0.000000 4 1 0 0.874125 -0.814323 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3389336 234.2171323 117.1390086 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4121753310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\BH3_XC2017_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901948 0.000000 0.000000 0.431846 Ang= 51.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889401. 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) = -26.4622638235 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000089659 0.000026171 0.000000000 2 1 0.000064569 -0.000083864 0.000000000 3 1 0.000013318 0.000037035 0.000000000 4 1 -0.000167546 0.000020658 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167546 RMS 0.000064532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167549 RMS 0.000077199 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= -3.02D-06 DEPred=-3.59D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-03 DXNew= 5.2442D-01 1.7030D-02 Trust test= 8.40D-01 RLast= 5.68D-03 DXMaxT set to 3.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21851 R2 -0.02915 0.22751 R3 0.05626 0.04901 0.17040 A1 -0.00078 -0.00022 -0.00065 0.16001 A2 0.00641 -0.00231 0.00264 -0.00002 0.16003 A3 -0.00563 0.00253 -0.00199 0.00001 -0.00001 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 1 0 1 0 Eigenvalues --- 0.00230 0.10645 0.15901 0.16000 0.25323 Eigenvalues --- 0.25777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.58673591D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86869 0.13131 Iteration 1 RMS(Cart)= 0.00033553 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25737 -0.00010 -0.00051 0.00026 -0.00024 2.25712 R2 2.25713 -0.00004 -0.00026 0.00025 -0.00001 2.25712 R3 2.25763 -0.00017 -0.00048 -0.00042 -0.00090 2.25673 A1 2.09438 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09466 -0.00003 0.00002 -0.00016 -0.00014 2.09452 A3 2.09415 0.00002 -0.00002 0.00013 0.00011 2.09426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-9.109419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1947 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 119.9989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0151 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.986 -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 0.959707 0.174657 0.000000 2 1 0 0.362337 1.209109 0.000000 3 1 0 0.362574 -0.859787 0.000000 4 1 0 2.154392 0.174456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194546 0.000000 3 H 1.194422 2.068896 0.000000 4 H 1.194685 2.069291 2.068881 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 0.000033 0.000000 2 1 0 0.267854 1.164162 0.000000 3 1 0 -1.141979 -0.350005 0.000000 4 1 0 0.874125 -0.814323 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3389336 234.2171323 117.1390086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73055 -0.51761 -0.35681 -0.35677 Alpha virt. eigenvalues -- -0.07459 0.18852 0.18857 0.19181 0.40231 Alpha virt. eigenvalues -- 0.40233 0.46359 0.60790 1.09325 1.14241 Alpha virt. eigenvalues -- 1.14249 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849451 0.401055 0.401055 0.401041 2 H 0.401055 0.628082 -0.023347 -0.023323 3 H 0.401055 -0.023347 0.628098 -0.023352 4 H 0.401041 -0.023323 -0.023352 0.628112 Mulliken charges: 1 1 B -0.052601 2 H 0.017533 3 H 0.017546 4 H 0.017522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3151 YY= -9.3146 ZZ= -7.2612 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6848 YY= -0.6843 ZZ= 1.3691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0499 YYY= 0.0611 ZZZ= 0.0000 XYY= 0.0489 XXY= -0.0609 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5497 YYYY= -23.5535 ZZZZ= -7.4138 XXXY= 0.0011 XXXZ= 0.0000 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8504 XXZZ= -5.3481 YYZZ= -5.3490 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 7.412175330950D+00 E-N=-7.496145623407D+01 KE= 2.612356837159D+01 Symmetry A' KE= 2.612356837159D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|3-21G|B1H3|XC2017|07-Ma y-2019|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine| |BH3 optimation||0,1|B,0.9597069208,0.1746574995,0.|H,0.3623367677,1.2 091087776,0.|H,0.3625740355,-0.8597869729,0.|H,2.1543915159,0.17445574 58,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.4622638|RMSD=6.998e- 009|RMSF=6.453e-005|Dipole=-0.0000891,-0.000003,0.|Quadrupole=-0.50897 32,-0.5089179,1.0178911,-0.0001883,0.,0.|PG=CS [SG(B1H3)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 15:01:13 2019.