Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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 -0.39216 0.19608 0. H 1.10784 0.19608 0. H -1.16716 1.53842 0. H -1.15716 -1.12894 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 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 -0.392157 0.196078 0.000000 2 1 0 1.107843 0.196078 0.000000 3 1 0 -1.167157 1.538418 0.000000 4 1 0 -1.157157 -1.128940 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.550000 2.641496 0.000000 4 H 1.530000 2.624100 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 0.005449 0.000000 2 1 0 -0.596039 1.381943 0.000000 3 1 0 -0.923862 -1.239132 0.000000 4 1 0 1.519901 -0.170055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1895981 140.7358592 71.7054488 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 5.8006660541 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= 1.05D-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=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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.3720265542 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0360 ********************************************************************** 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 -- -6.81823 -0.47307 -0.32805 -0.32353 Alpha virt. eigenvalues -- -0.08874 0.03210 0.09536 0.10277 0.43520 Alpha virt. eigenvalues -- 0.43585 0.44097 0.72485 0.95751 1.00740 Alpha virt. eigenvalues -- 1.01059 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.993312 0.346622 0.342961 0.344489 2 H 0.346622 0.665198 -0.011355 -0.011786 3 H 0.342961 -0.011355 0.671958 -0.010743 4 H 0.344489 -0.011786 -0.010743 0.669156 Mulliken charges: 1 1 B -0.027384 2 H 0.011320 3 H 0.007179 4 H 0.008884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.3428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0551 Z= 0.0000 Tot= 0.0551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1715 YY= -10.1608 ZZ= -8.4108 XY= -0.0150 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5904 YY= -0.5798 ZZ= 1.1702 XY= -0.0150 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6480 YYY= 0.3434 ZZZ= 0.0000 XYY= -0.6479 XXY= -0.1959 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0682 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7230 YYYY= -34.3884 ZZZZ= -9.4494 XXXY= -0.2675 XXXZ= 0.0000 YYYX= -0.1993 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5020 XXZZ= -7.9747 YYZZ= -7.9009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1030 N-N= 5.800666054115D+00 E-N=-7.105968443128D+01 KE= 2.545583089495D+01 Symmetry A' KE= 2.545583089495D+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 -0.002065550 0.000723653 0.000000000 2 1 -0.071028825 0.000107960 0.000000000 3 1 0.036848360 -0.064114126 0.000000000 4 1 0.036246014 0.063282513 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071028825 RMS 0.036328098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073948645 RMS 0.047557709 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 0.11333 R2 0.00000 0.10131 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 0.10131 0.10591 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.33619526D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.11336136 RMS(Int)= 0.00002337 Iteration 2 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07103 0.00000 -0.16347 -0.16347 2.67112 R2 2.92908 -0.07395 0.00000 -0.18126 -0.18126 2.74782 R3 2.89128 -0.07293 0.00000 -0.17442 -0.17442 2.71686 A1 2.09440 0.00004 0.00000 0.00007 0.00007 2.09447 A2 2.09440 0.00034 0.00000 0.00064 0.00064 2.09504 A3 2.09440 -0.00038 0.00000 -0.00071 -0.00071 2.09368 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073949 0.000450 NO RMS Force 0.047558 0.000300 NO Maximum Displacement 0.166639 0.001800 NO RMS Displacement 0.113361 0.001200 NO Predicted change in Energy=-3.294580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.393835 0.196762 0.000000 2 1 0 1.019661 0.197028 0.000000 3 1 0 -1.121206 1.455843 0.000000 4 1 0 -1.113248 -1.047999 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.413496 0.000000 3 H 1.454082 2.483531 0.000000 4 H 1.437701 2.469695 2.503854 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 0.004543 0.000000 2 1 0 -0.567526 1.299103 0.000000 3 1 0 -0.861315 -1.166990 0.000000 4 1 0 1.428841 -0.154828 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 164.9351779 159.7551150 81.1519127 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 6.1705469320 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= 8.99D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002167 Ang= -0.25 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=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=886887. 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) = -26.4079891640 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0319 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 -0.003547303 0.001373246 0.000000000 2 1 -0.062284364 0.000087748 0.000000000 3 1 0.033387644 -0.058063422 0.000000000 4 1 0.032444023 0.056602428 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062284364 RMS 0.032450429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066978188 RMS 0.042463456 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= -3.60D-02 DEPred=-3.29D-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 0.09646 R2 -0.02040 0.07815 R3 -0.01906 -0.02213 0.08493 A1 0.00001 0.00001 0.00001 0.16000 A2 0.00010 0.00012 0.00011 0.00000 0.16000 A3 -0.00011 -0.00013 -0.00013 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)= 0.13093398 RMS(Int)= 0.09612415 Iteration 2 RMS(Cart)= 0.09593752 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.19D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67112 -0.06228 -0.32694 0.00000 -0.32694 2.34418 R2 2.74782 -0.06698 -0.36252 0.00000 -0.36252 2.38530 R3 2.71686 -0.06524 -0.34884 0.00000 -0.34884 2.36802 A1 2.09447 0.00003 0.00015 0.00000 0.00015 2.09462 A2 2.09504 0.00030 0.00128 0.00000 0.00128 2.09632 A3 2.09368 -0.00033 -0.00143 0.00000 -0.00143 2.09225 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066978 0.000450 NO RMS Force 0.042463 0.000300 NO Maximum Displacement 0.333443 0.001800 NO RMS Displacement 0.226718 0.001200 NO Predicted change in Energy=-5.933620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.397277 0.198166 0.000000 2 1 0 0.843211 0.198867 0.000000 3 1 0 -1.029261 1.290804 0.000000 4 1 0 -1.025300 -0.886203 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.240489 0.000000 3 H 1.262245 2.167598 0.000000 4 H 1.253104 2.160720 2.177011 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 0.002685 0.000000 2 1 0 -0.518662 1.129540 0.000000 3 1 0 -0.728892 -1.027839 0.000000 4 1 0 1.247553 -0.115127 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 215.1533234 211.4396783 106.6401683 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 7.0726934257 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= 6.09D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 -0.008914 Ang= -1.02 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=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=886887. 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) = -26.4580438490 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0189 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.005983750 0.002625109 0.000000000 2 1 -0.020050895 0.000029050 0.000000000 3 1 0.013800515 -0.023960429 0.000000000 4 1 0.012234131 0.021306270 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023960429 RMS 0.012291336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027650566 RMS 0.015902550 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 0.11971 R2 0.00379 0.10271 R3 0.00493 0.00244 0.10943 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00001 0.00001 0.00000 0.16000 A3 0.00000 -0.00001 -0.00001 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10161 0.10757 0.12268 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-2.57680533D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.32707. Iteration 1 RMS(Cart)= 0.07659672 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 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 2.34418 -0.02005 -0.10693 0.03499 -0.07194 2.27225 R2 2.38530 -0.02765 -0.11857 -0.03401 -0.15258 2.23271 R3 2.36802 -0.02457 -0.11409 -0.00343 -0.11752 2.25050 A1 2.09462 0.00001 0.00005 -0.00003 0.00002 2.09464 A2 2.09632 0.00010 0.00042 0.00000 0.00042 2.09673 A3 2.09225 -0.00011 -0.00047 0.00003 -0.00044 2.09182 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027651 0.000450 NO RMS Force 0.015903 0.000300 NO Maximum Displacement 0.124758 0.001800 NO RMS Displacement 0.076595 0.001200 NO Predicted change in Energy=-6.160615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.405547 0.202131 0.000000 2 1 0 0.796873 0.202970 0.000000 3 1 0 -0.997260 1.224785 0.000000 4 1 0 -1.002693 -0.828252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.202421 0.000000 3 H 1.181502 2.064708 0.000000 4 H 1.190912 2.074092 2.053045 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 -0.001901 0.000000 2 1 0 -0.545299 1.069763 0.000000 3 1 0 -0.643796 -0.992595 0.000000 4 1 0 1.189095 -0.067662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 238.2344346 232.6790046 117.7119752 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 7.4308080889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.22D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.000000 0.000000 -0.019595 Ang= -2.25 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=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=886887. 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) = -26.4621518590 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.007227269 -0.003790693 0.000000000 2 1 -0.003784223 -0.000188027 0.000000000 3 1 -0.002980971 0.005645578 0.000000000 4 1 -0.000462075 -0.001666859 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007227269 RMS 0.003223729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006379472 RMS 0.002885986 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= -4.11D-03 DEPred=-6.16D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4853D-01 6.1678D-01 Trust test= 6.67D-01 RLast= 2.06D-01 DXMaxT set to 6.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12774 R2 0.02919 0.17013 R3 0.02232 0.05079 0.14367 A1 -0.00009 -0.00018 -0.00014 0.16000 A2 -0.00085 -0.00183 -0.00140 0.00000 0.16003 A3 0.00094 0.00200 0.00153 0.00000 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16004 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10441 0.11364 0.15986 0.16000 Eigenvalues --- 0.22370 RFO step: Lambda=-3.49590441D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08133. Iteration 1 RMS(Cart)= 0.01833366 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27225 -0.00378 0.00585 -0.04672 -0.04087 2.23138 R2 2.23271 0.00638 0.01241 0.02897 0.04138 2.27410 R3 2.25050 0.00167 0.00956 -0.00874 0.00082 2.25132 A1 2.09464 -0.00004 0.00000 -0.00024 -0.00025 2.09439 A2 2.09673 -0.00047 -0.00003 -0.00261 -0.00264 2.09409 A3 2.09182 0.00051 0.00004 0.00286 0.00289 2.09471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006379 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.028905 0.001800 NO RMS Displacement 0.018335 0.001200 NO Predicted change in Energy=-2.172640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.398093 0.197843 0.000000 2 1 0 0.782702 0.197727 0.000000 3 1 0 -0.999687 1.240081 0.000000 4 1 0 -0.993550 -0.834017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180795 0.000000 3 H 1.203402 2.064803 0.000000 4 H 1.191345 2.054158 2.074107 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 0.002403 0.000000 2 1 0 -0.630241 1.000938 0.000000 3 1 0 -0.560164 -1.062675 0.000000 4 1 0 1.190405 0.049722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.9870446 232.7304473 117.6646976 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 7.4293942257 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.22D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 0.000000 0.000000 -0.046548 Ang= -5.34 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=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=886887. 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) = -26.4621388990 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.007709071 0.004661074 0.000000000 2 1 0.006708344 0.000157730 0.000000000 3 1 0.001984866 -0.003704053 0.000000000 4 1 -0.000984138 -0.001114751 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709071 RMS 0.003488709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006708331 RMS 0.003046943 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.30D-05 DEPred=-2.17D-04 R=-5.97D-02 Trust test=-5.97D-02 RLast= 5.83D-02 DXMaxT set to 3.08D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21537 R2 -0.04094 0.21388 R3 0.03248 0.03453 0.13952 A1 -0.00019 0.00013 0.00000 0.16000 A2 0.00435 -0.00494 -0.00011 -0.00002 0.16025 A3 -0.00416 0.00482 0.00011 0.00003 -0.00023 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16021 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 -0.51489. Iteration 1 RMS(Cart)= 0.00944105 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23138 0.00671 0.02104 0.00000 0.02104 2.25242 R2 2.27410 -0.00420 -0.02131 0.00000 -0.02131 2.25279 R3 2.25132 0.00146 -0.00042 0.00000 -0.00042 2.25089 A1 2.09439 -0.00002 0.00013 0.00000 0.00013 2.09452 A2 2.09409 0.00034 0.00136 0.00000 0.00136 2.09545 A3 2.09471 -0.00032 -0.00149 0.00000 -0.00149 2.09322 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006708 0.000450 NO RMS Force 0.003047 0.000300 NO Maximum Displacement 0.014884 0.001800 NO RMS Displacement 0.009441 0.001200 NO Predicted change in Energy=-1.025186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.401930 0.200053 0.000000 2 1 0 0.790000 0.200424 0.000000 3 1 0 -0.998441 1.232205 0.000000 4 1 0 -0.998257 -0.831047 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191930 0.000000 3 H 1.192126 2.064726 0.000000 4 H 1.191122 2.064412 2.063252 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 0.000211 0.000000 2 1 0 -1.005116 0.640866 0.000000 3 1 0 -0.052128 -1.190774 0.000000 4 1 0 1.057244 0.548852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.5946391 235.1856624 117.6949866 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 7.4297460031 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 Lowest energy guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964694 0.000000 0.000000 -0.263372 Ang= -30.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975908 0.000000 0.000000 -0.218182 Ang= -25.20 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=886887. 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) = -26.4622544640 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000049192 0.000440426 0.000000000 2 1 0.001163640 -0.000021859 0.000000000 3 1 -0.000500022 0.000978581 0.000000000 4 1 -0.000712811 -0.001397148 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397148 RMS 0.000659463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566310 RMS 0.000847647 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 0.21302 R2 -0.03643 0.22556 R3 0.03900 0.04086 0.14786 A1 -0.00024 -0.00016 -0.00016 0.16000 A2 0.00354 -0.00561 -0.00057 -0.00001 0.16024 A3 -0.00331 0.00577 0.00073 0.00002 -0.00022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16020 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10619 0.15953 0.16000 0.22344 Eigenvalues --- 0.25772 RFO step: Lambda=-2.29185084D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00080. Iteration 1 RMS(Cart)= 0.00384262 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.81D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25242 0.00116 0.00002 0.00466 0.00468 2.25710 R2 2.25279 0.00110 -0.00002 0.00412 0.00411 2.25690 R3 2.25089 0.00157 0.00000 0.00822 0.00822 2.25911 A1 2.09452 -0.00003 0.00000 -0.00014 -0.00014 2.09437 A2 2.09545 -0.00008 0.00000 -0.00042 -0.00042 2.09503 A3 2.09322 0.00010 0.00000 0.00056 0.00056 2.09378 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.006518 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-1.145932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.401878 0.200565 0.000000 2 1 0 0.792526 0.200827 0.000000 3 1 0 -0.999233 1.234739 0.000000 4 1 0 -1.000043 -0.834496 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194404 0.000000 3 H 1.194299 2.068665 0.000000 4 H 1.195472 2.070072 2.069235 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 0.000160 0.000000 2 1 0 0.582514 1.042887 0.000000 3 1 0 -1.194180 -0.016706 0.000000 4 1 0 0.611666 -1.026980 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3949532 234.0248483 117.1048772 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 7.4110973026 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: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.727347 0.000000 0.000000 0.686270 Ang= 86.67 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=886887. 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) = -26.4622638305 A.U. after 7 cycles NFock= 7 Conv=0.32D-09 -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 -0.000264080 -0.000430951 0.000000000 2 1 -0.000043280 -0.000039099 0.000000000 3 1 -0.000003795 0.000026852 0.000000000 4 1 0.000311156 0.000443198 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443198 RMS 0.000214639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539418 RMS 0.000207057 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= -9.37D-06 DEPred=-1.15D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.1865D-01 3.1002D-02 Trust test= 8.17D-01 RLast= 1.03D-02 DXMaxT set to 3.08D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21402 R2 -0.04275 0.20372 R3 0.04709 0.05286 0.20324 A1 -0.00073 -0.00100 -0.00211 0.16006 A2 0.00572 -0.00046 0.00349 -0.00007 0.15973 A3 -0.00500 0.00146 -0.00138 0.00001 0.00034 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15965 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.11127 0.15864 0.16000 0.25236 Eigenvalues --- 0.25814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.95362353D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83635 0.16365 Iteration 1 RMS(Cart)= 0.00106527 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25710 -0.00004 -0.00077 0.00147 0.00071 2.25780 R2 2.25690 0.00003 -0.00067 0.00174 0.00107 2.25797 R3 2.25911 -0.00054 -0.00135 -0.00174 -0.00309 2.25603 A1 2.09437 0.00002 0.00002 0.00008 0.00011 2.09448 A2 2.09503 -0.00007 0.00007 -0.00043 -0.00036 2.09467 A3 2.09378 0.00004 -0.00009 0.00035 0.00026 2.09404 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-8.495063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.402172 0.200158 0.000000 2 1 0 0.792607 0.200234 0.000000 3 1 0 -0.999757 1.234854 0.000000 4 1 0 -0.999305 -0.833612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194778 0.000000 3 H 1.194865 2.069543 0.000000 4 H 1.193838 2.068764 2.068465 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 -0.000125 0.000000 2 1 0 1.192732 0.069766 0.000000 3 1 0 -0.657026 0.997882 0.000000 4 1 0 -0.535706 -1.067022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4458977 234.1550019 117.1501798 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 7.4125302073 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: "H:\Phyllis work\3rdyearlab\WLL_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.876946 0.000000 0.000000 0.480589 Ang= 57.45 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=886887. 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) = -26.4622638316 A.U. after 6 cycles NFock= 6 Conv=0.20D-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 0.000169326 0.000407248 0.000000000 2 1 -0.000214328 0.000004071 0.000000000 3 1 0.000145174 -0.000195752 0.000000000 4 1 -0.000100172 -0.000215567 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407248 RMS 0.000172330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242118 RMS 0.000152460 Search for a local minimum. Step number 8 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 8 DE= -1.08D-09 DEPred=-8.50D-07 R= 1.28D-03 Trust test= 1.28D-03 RLast= 3.37D-03 DXMaxT set to 1.54D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24099 R2 -0.00285 0.25318 R3 -0.00190 0.00037 0.25158 A1 0.00318 0.00386 -0.00732 0.16053 A2 0.00265 0.00011 -0.00056 -0.00012 0.15681 A3 -0.00583 -0.00397 0.00788 -0.00041 0.00331 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15710 D1 0.00000 0.00230 ITU= -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.15272 0.15958 0.24052 0.25329 Eigenvalues --- 0.25409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.24192686D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45757 0.45222 0.09021 Iteration 1 RMS(Cart)= 0.00050499 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25780 -0.00021 -0.00081 -0.00004 -0.00085 2.25696 R2 2.25797 -0.00024 -0.00095 0.00000 -0.00095 2.25702 R3 2.25603 0.00024 0.00093 0.00001 0.00095 2.25697 A1 2.09448 -0.00002 -0.00004 -0.00002 -0.00006 2.09442 A2 2.09467 -0.00001 0.00024 -0.00028 -0.00004 2.09462 A3 2.09404 0.00004 -0.00019 0.00030 0.00010 2.09414 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-3.253145D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1949 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1938 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 120.0049 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0155 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9796 -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 -0.402172 0.200158 0.000000 2 1 0 0.792607 0.200234 0.000000 3 1 0 -0.999757 1.234854 0.000000 4 1 0 -0.999305 -0.833612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194778 0.000000 3 H 1.194865 2.069543 0.000000 4 H 1.193838 2.068764 2.068465 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 -0.000125 0.000000 2 1 0 1.192732 0.069766 0.000000 3 1 0 -0.657026 0.997882 0.000000 4 1 0 -0.535706 -1.067022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4458977 234.1550019 117.1501798 ********************************************************************** 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 -- -6.73053 -0.51762 -0.35685 -0.35673 Alpha virt. eigenvalues -- -0.07459 0.18849 0.18863 0.19185 0.40227 Alpha virt. eigenvalues -- 0.40236 0.46360 0.60787 1.09330 1.14229 Alpha virt. eigenvalues -- 1.14269 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849429 0.401047 0.401030 0.401104 2 H 0.401047 0.628099 -0.023313 -0.023344 3 H 0.401030 -0.023313 0.628149 -0.023371 4 H 0.401104 -0.023344 -0.023371 0.628019 Mulliken charges: 1 1 B -0.052609 2 H 0.017511 3 H 0.017505 4 H 0.017593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3145 YY= -9.3148 ZZ= -7.2610 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6844 YY= -0.6847 ZZ= 1.3691 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0758 YYY= -0.0166 ZZZ= 0.0000 XYY= -0.0774 XXY= 0.0127 XXZ= 0.0000 XZZ= -0.0005 YZZ= -0.0015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5560 YYYY= -23.5436 ZZZZ= -7.4135 XXXY= 0.0041 XXXZ= 0.0000 YYYX= 0.0032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8499 XXZZ= -5.3494 YYZZ= -5.3468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0014 N-N= 7.412530207340D+00 E-N=-7.496229711762D+01 KE= 2.612373436019D+01 Symmetry A' KE= 2.612373436019D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|3-21G|B1H3|WLL12|13-Oct-201 4|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,-0.4 021715116,0.2001584183,0.|H,0.7926065573,0.2002337524,0.|H,-0.99975723 54,1.2348536525,0.|H,-0.9993052903,-0.8336116032,0.||Version=EM64W-G09 RevD.01|State=1-A'|HF=-26.4622638|RMSD=1.979e-009|RMSF=1.723e-004|Dipo le=-0.0001373,-0.0004235,0.|Quadrupole=-0.5087834,-0.5091248,1.0179082 ,0.0002586,0.,0.|PG=CS [SG(B1H3)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 13 14:12:48 2014.